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Summary Geometry Related PDB entries

X9B

Summary

Name:	(2P)-3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
Formula:	C24 H27 Cl N4 O4
Formal charge:	0
Formula weight:	470.949 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2P)-3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
OpenEye OEToolkits	2.0.7	3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-(2-methoxy-2-methyl-propoxy)pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(OC)COc1cnccc1c1[NH]c2CCNC(=O)c2c1Nc1cccc(Cl)c1OC
InChI	InChI	1.06	InChI=1S/C24H27ClN4O4/c1-24(2,32-4)13-33-18-12-26-10-8-14(18)20-21(19-16(28-20)9-11-27-23(19)30)29-17-7-5-6-15(25)22(17)31-3/h5-8,10,12,28-29H,9,11,13H2,1-4H3,(H,27,30)
InChIKey	InChI	1.06	LYHHSOLAJMTQKZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OCC(C)(C)OC
SMILES	CACTVS	3.385	COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OCC(C)(C)OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(COc1cnccc1c2c(c3c([nH]2)CCNC3=O)Nc4cccc(c4OC)Cl)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(COc1cnccc1c2c(c3c([nH]2)CCNC3=O)Nc4cccc(c4OC)Cl)OC

220472

PDB entries from 2024-05-29

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