13W23_3RO_A_401
2  RCSB PDB12061711183D
3Coordinates from PDB:3W23:A:401 Model:1 without hydrogens
4 20 21  0  0  0  0            999 V2000
5    4.8680   17.2680   14.4870   O 0  0  0  0  0  0  0  0  0  0  0  0
6    6.1010   17.3570   14.3820   C 0  0  0  0  0  0  0  0  0  0  0  0
7    6.9100   18.2720   14.4140   O 0  0  0  0  0  0  0  0  0  0  0  0
8    6.7390   15.9360   14.4190   C 0  0  0  0  0  0  0  0  0  0  0  0
9    6.2940   15.0980   15.4820   N 0  0  0  0  0  0  0  0  0  0  0  0
10    6.6650   13.7570   15.5940   C 0  0  0  0  0  0  0  0  0  0  0  0
11    6.2210   13.0060   16.4780   O 0  0  0  0  0  0  0  0  0  0  0  0
12    7.5600   13.3320   14.6720   N 0  0  0  0  0  0  0  0  0  0  0  0
13    8.0990   14.1030   13.6220   C 0  0  0  0  0  0  0  0  0  0  0  0
14    8.9070   13.5640   12.8410   O 0  0  0  0  0  0  0  0  0  0  0  0
15    7.6590   15.4540   13.5440   C 0  0  0  0  0  0  0  0  0  0  0  0
16    8.1710   16.2130   12.4420   C 0  0  0  0  0  0  0  0  0  0  0  0
17    7.4990   15.8360   11.0040   C 0  0  0  0  0  0  0  0  0  0  0  0
18    6.3000   16.3670   10.8220   C 0  0  0  0  0  0  0  0  0  0  0  0
19    6.1800   17.6270   10.1830   C 0  0  0  0  0  0  0  0  0  0  0  0
20    4.8600   18.0930   10.0740   C 0  0  0  0  0  0  0  0  0  0  0  0
21    4.6510   19.7210    9.3650  Cl 0  0  0  0  0  0  0  0  0  0  0  0
22    3.7250   17.3990   10.5200   C 0  0  0  0  0  0  0  0  0  0  0  0
23    3.8620   16.1460   11.0700   C 0  0  0  0  0  0  0  0  0  0  0  0
24    5.1630   15.6040   11.1910   C 0  0  0  0  0  0  0  0  0  0  0  0
25 17 16  1  0  0  0  0
26 16 15  2  0  0  0  0
27 16 18  1  0  0  0  0
28 15 14  1  0  0  0  0
29 18 19  2  0  0  0  0
30 14 13  1  0  0  0  0
31 14 20  2  0  0  0  0
32 13 12  1  0  0  0  0
33 19 20  1  0  0  0  0
34 12 11  1  0  0  0  0
35 10  9  2  0  0  0  0
36 11  9  1  0  0  0  0
37 11  4  2  0  0  0  0
38  9  8  1  0  0  0  0
39  2  3  2  0  0  0  0
40  2  4  1  0  0  0  0
41  2  1  1  0  0  0  0
42  4  5  1  0  0  0  0
43  8  6  1  0  0  0  0
44  5  6  1  0  0  0  0
45  6  7  2  0  0  0  0
46A    1
47OAA
48A    2
49CAN
50A    3
51OAD
52A    4
53CAQ
54A    5
55NAL
56A    6
57CAS
58A    7
59OAB
60A    8
61NAM
62A    9
63CAT
64A   10
65OAC
66A   11
67CAR
68A   12
69CAK
70A   13
71CAJ
72A   14
73CAP
74A   15
75CAI
76A   16
77CAO
78A   17
79CL1
80A   18
81CAG
82A   19
83CAF
84A   20
85CAH
86M  END
87>  <InstanceId>
883W23_3RO_A_401
89
90>  <ChemCompId>
913RO
92
93>  <PdbId>
943W23
95
96>  <ChainId>
97A
98
99>  <ResidueNumber>
100401
101
102>  <InsertionCode>
103
104
105>  <Model>
1061
107
108>  <AltIds>
109
110
111>  <MissingHeavyAtoms>
1120
113
114>  <ObservedFormula>
115C13 N2 O4 Cl
116
117>  <Name>
1185-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
119
120>  <SystematicName>
1215-[2-(3-chlorophenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid
122
123>  <Synonyms>
124
125
126>  <Type>
127NON-POLYMER
128
129>  <Formula>
130C13 H11 Cl N2 O4
131
132>  <MolecularWeight>
133294.69
134
135>  <ModifiedDate>
1362013-11-22
137
138>  <Parent>
139
140
141>  <OneLetterCode>
142
143
144>  <SubcomponentList>
145
146
147>  <AmbiguousFlag>
148N
149
150>  <InChI>
151InChI=1S/C13H11ClN2O4/c14-8-3-1-2-7(6-8)4-5-9-10(12(18)19)15-13(20)16-11(9)17/h1-3,6H,4-5H2,(H,18,19)(H2,15,16,17,20)
152
153>  <InChIKey>
154QORUWPNKQKIBAJ-UHFFFAOYSA-N
155
156>  <SMILES>
157c1cc(cc(c1)Cl)CCC2=C(NC(=O)NC2=O)C(=O)O
158
159$$$$
160