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Summary Geometry Related PDB entries

KXA

Summary

Name:	3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
Formula:	C22 H19 Cl2 N3 O2
Formal charge:	0
Formula weight:	428.311 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
OpenEye OEToolkits	1.7.2	3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccc(c2c(c(nc3C(=O)N(c1ccccc1OC)Cc23)C)CN)c(Cl)c4
InChI	InChI	1.03	InChI=1S/C22H19Cl2N3O2/c1-12-15(10-25)20(14-8-7-13(23)9-17(14)24)16-11-27(22(28)21(16)26-12)18-5-3-4-6-19(18)29-2/h3-9H,10-11,25H2,1-2H3
InChIKey	InChI	1.03	YFKUZVBMNGNFRI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccccc1N2Cc3c(nc(C)c(CN)c3c4ccc(Cl)cc4Cl)C2=O
SMILES	CACTVS	3.370	COc1ccccc1N2Cc3c(nc(C)c(CN)c3c4ccc(Cl)cc4Cl)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1c(c(c2c(n1)C(=O)N(C2)c3ccccc3OC)c4ccc(cc4Cl)Cl)CN
SMILES	OpenEye OEToolkits	1.7.2	Cc1c(c(c2c(n1)C(=O)N(C2)c3ccccc3OC)c4ccc(cc4Cl)Cl)CN

221716

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