13KSW_VNF_A_490
2  RCSB PDB12061709303D
3Coordinates from PDB:3KSW:A:490 Model:1 without hydrogens
4 29 32  0  0  0  0            999 V2000
5    2.4800   26.9960   22.1910   O 0  0  0  0  0  0  0  0  0  0  0  0
6   -4.3030   32.7550   15.8540  Cl 0  0  0  0  0  0  0  0  0  0  0  0
7    2.5160   23.3050   24.3490   C 0  0  0  0  0  0  0  0  0  0  0  0
8    3.7250   23.9930   24.3460   C 0  0  0  0  0  0  0  0  0  0  0  0
9    1.7760   23.1940   23.1760   C 0  0  0  0  0  0  0  0  0  0  0  0
10    6.9760   27.5360   18.3240   C 0  0  0  0  0  0  0  0  0  0  0  0
11    4.1960   24.5710   23.1710   C 0  0  0  0  0  0  0  0  0  0  0  0
12    2.2460   23.7710   22.0010   C 0  0  0  0  0  0  0  0  0  0  0  0
13   -2.1400   32.3620   17.4330   C 0  0  0  0  0  0  0  0  0  0  0  0
14   -3.3480   30.3850   16.7690   C 0  0  0  0  0  0  0  0  0  0  0  0
15    0.3670   27.2210   19.4200   C 0  0  0  0  0  0  0  0  0  0  0  0
16    1.3800   29.1850   20.3830   C 0  0  0  0  0  0  0  0  0  0  0  0
17   -1.2460   31.5720   18.1460   C 0  0  0  0  0  0  0  0  0  0  0  0
18   -2.4540   29.5950   17.4830   C 0  0  0  0  0  0  0  0  0  0  0  0
19   -0.5440   28.0180   18.7380   C 0  0  0  0  0  0  0  0  0  0  0  0
20    0.4680   29.9830   19.6990   C 0  0  0  0  0  0  0  0  0  0  0  0
21    6.7940   27.2740   19.6170   C 0  0  0  0  0  0  0  0  0  0  0  0
22    5.4000   26.0610   18.4670   C 0  0  0  0  0  0  0  0  0  0  0  0
23    5.3010   25.7960   20.9360   C 0  0  0  0  0  0  0  0  0  0  0  0
24    6.1210   26.7930   17.6210   N 0  0  0  0  0  0  0  0  0  0  0  0
25    2.9660   26.0470   20.1910   N 0  0  0  0  0  0  0  0  0  0  0  0
26    2.3170   26.9040   20.9770   C 0  0  0  0  0  0  0  0  0  0  0  0
27   -3.1920   31.7680   16.7440   C 0  0  0  0  0  0  0  0  0  0  0  0
28    1.3250   27.8020   20.2420   C 0  0  0  0  0  0  0  0  0  0  0  0
29   -1.4060   30.1890   18.1790   C 0  0  0  0  0  0  0  0  0  0  0  0
30   -0.4990   29.4000   18.8810   C 0  0  0  0  0  0  0  0  0  0  0  0
31    3.4550   24.4590   21.9970   C 0  0  0  0  0  0  0  0  0  0  0  0
32    3.9630   25.0890   20.6970   C 0  0  0  0  0  0  0  0  0  0  0  0
33    5.8250   26.3690   19.6880   N 0  0  0  0  0  0  0  0  0  0  0  0
34 22  1  2  0  0  0  0
35  2 23  1  0  0  0  0
36  5  3  2  0  0  0  0
37  4  3  1  0  0  0  0
38  7  4  2  0  0  0  0
39  8  5  1  0  0  0  0
40 20  6  1  0  0  0  0
41  6 17  2  0  0  0  0
42 27  7  1  0  0  0  0
43 27  8  2  0  0  0  0
44 23  9  2  0  0  0  0
45  9 13  1  0  0  0  0
46 23 10  1  0  0  0  0
47 10 14  2  0  0  0  0
48 15 11  2  0  0  0  0
49 11 24  1  0  0  0  0
50 16 12  1  0  0  0  0
51 24 12  2  0  0  0  0
52 13 25  2  0  0  0  0
53 14 25  1  0  0  0  0
54 15 26  1  0  0  0  0
55 26 16  2  0  0  0  0
56 17 29  1  0  0  0  0
57 20 18  2  0  0  0  0
58 18 29  1  0  0  0  0
59 29 19  1  0  0  0  0
60 28 19  1  0  0  0  0
61 21 28  1  0  0  0  0
62 21 22  1  0  0  0  0
63 24 22  1  0  0  0  0
64 25 26  1  0  0  0  0
65 28 27  1  0  0  0  0
66A    1
67OAA
68A    2
69CLAB
70A    3
71CAC
72A    4
73CAD
74A    5
75CAE
76A    6
77CAF
78A    7
79CAG
80A    8
81CAH
82A    9
83CAI
84A   10
85CAJ
86A   11
87CAK
88A   12
89CAL
90A   13
91CAM
92A   14
93CAN
94A   15
95CAO
96A   16
97CAP
98A   17
99CAQ
100A   18
101CAR
102A   19
103CAS
104A   20
105NAT
106A   21
107NAU
108A   22
109CAV
110A   23
111CAW
112A   24
113CAX
114A   25
115CAY
116A   26
117CAZ
118A   27
119CBA
120A   28
121CBB
122A   29
123NBC
124M  END
125>  <InstanceId>
1263KSW_VNF_A_490
127
128>  <ChemCompId>
129VNF
130
131>  <PdbId>
1323KSW
133
134>  <ChainId>
135A
136
137>  <ResidueNumber>
138490
139
140>  <InsertionCode>
141
142
143>  <Model>
1441
145
146>  <AltIds>
147
148
149>  <MissingHeavyAtoms>
1500
151
152>  <ObservedFormula>
153C24 N3 O Cl
154
155>  <Name>
1564'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]biphenyl-4-carboxamide
157
158>  <SystematicName>
1594-(4-chlorophenyl)-N-[(1R)-2-imidazol-1-yl-1-phenyl-ethyl]benzamide
160
161>  <Synonyms>
162
163
164>  <Type>
165NON-POLYMER
166
167>  <Formula>
168C24 H20 Cl N3 O
169
170>  <MolecularWeight>
171401.888
172
173>  <ModifiedDate>
1742011-06-04
175
176>  <Parent>
177
178
179>  <OneLetterCode>
180
181
182>  <SubcomponentList>
183
184
185>  <AmbiguousFlag>
186N
187
188>  <InChI>
189InChI=1S/C24H20ClN3O/c25-22-12-10-19(11-13-22)18-6-8-21(9-7-18)24(29)27-23(16-28-15-14-26-17-28)20-4-2-1-3-5-20/h1-15,17,23H,16H2,(H,27,29)/t23-/m0/s1
190
191>  <InChIKey>
192CIFIVCCKVZFJFT-QHCPKHFHSA-N
193
194>  <SMILES>
195c1ccc(cc1)[C@H](Cn2ccnc2)NC(=O)c3ccc(cc3)c4ccc(cc4)Cl
196
197$$$$
198