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Summary Geometry Related PDB entries

AW8

Summary

Name:	2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
Formula:	C20 H15 Cl F N3 O3
Formal charge:	0
Formula weight:	399.803 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H15ClFN3O3/c1-10-23-19-17(20(28)25(10)9-16(26)27)14-8-13(22)6-7-15(14)24-18(19)11-2-4-12(21)5-3-11/h2-8,20,28H,9H2,1H3,(H,26,27)/t20-/m1/s1
InChIKey	InChI	1.03	WLZWRUMUOJLESO-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=Nc2c(nc3ccc(F)cc3c2[C@@H](O)N1CC(O)=O)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	CC1=Nc2c(nc3ccc(F)cc3c2[CH](O)N1CC(O)=O)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)Cl)F)[C@H](N1CC(=O)O)O
SMILES	OpenEye OEToolkits	2.0.6	CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)Cl)F)C(N1CC(=O)O)O

222415

数据于2024-07-10公开中

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