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Summary Geometry Related PDB entries

Y23

Summary

Name:	4-({6-chloro-2-[3-(1H-imidazol-5-yl)propanoyl]-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indol-9-yl}methyl)benzonitrile
Formula:	C25 H22 Cl N5 O
Formal charge:	0
Formula weight:	443.928 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({6-chloro-2-[3-(1H-imidazol-5-yl)propanoyl]-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indol-9-yl}methyl)benzonitrile
OpenEye OEToolkits	2.0.7	4-[[6-chloranyl-2-[3-(1~{H}-imidazol-5-yl)propanoyl]-3,4-dihydro-1~{H}-pyrido[3,4-b]indol-9-yl]methyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)Cn1c2ccc(Cl)cc2c2CCN(Cc12)C(=O)CCc1cnc[NH]1
InChI	InChI	1.06	InChI=1S/C25H22ClN5O/c26-19-5-7-23-22(11-19)21-9-10-30(25(32)8-6-20-13-28-16-29-20)15-24(21)31(23)14-18-3-1-17(12-27)2-4-18/h1-5,7,11,13,16H,6,8-10,14-15H2,(H,28,29)
InChIKey	InChI	1.06	WFAGAJXFSDAQQY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2n(Cc3ccc(cc3)C#N)c4CN(CCc4c2c1)C(=O)CCc5[nH]cnc5
SMILES	CACTVS	3.385	Clc1ccc2n(Cc3ccc(cc3)C#N)c4CN(CCc4c2c1)C(=O)CCc5[nH]cnc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cn2c3ccc(cc3c4c2CN(CC4)C(=O)CCc5cnc[nH]5)Cl)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cn2c3ccc(cc3c4c2CN(CC4)C(=O)CCc5cnc[nH]5)Cl)C#N

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