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Summary Geometry Related PDB entries

AV5

Summary

Name:	2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
Formula:	C20 H14 Cl N3 O3
Formal charge:	0
Formula weight:	379.796 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H14ClN3O3/c1-11-22-19-17(20(27)24(11)10-16(25)26)14-4-2-3-5-15(14)23-18(19)12-6-8-13(21)9-7-12/h2-9H,10H2,1H3,(H,25,26)
InChIKey	InChI	1.03	KIMGMXAXVXCCJI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=Nc2c(nc3ccccc3c2C(=O)N1CC(O)=O)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	CC1=Nc2c(nc3ccccc3c2C(=O)N1CC(O)=O)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=Nc2c(c3ccccc3nc2c4ccc(cc4)Cl)C(=O)N1CC(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CC1=Nc2c(c3ccccc3nc2c4ccc(cc4)Cl)C(=O)N1CC(=O)O

222415

数据于2024-07-10公开中

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