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Summary Geometry Related PDB entries

66P

Summary

Name:	4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one
Synonyms:	4-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)pyridin-2(1H)-one
Formula:	C18 H21 N5 O
Formal charge:	0
Formula weight:	323.392 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)pyridin-2(1H)-one
OpenEye OEToolkits	2.0.4	4-[(4-azanylcyclohexyl)amino]-3-(1~{H}-benzimidazol-2-yl)-1~{H}-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=1(C=CNC(=O)C=1c2nc3c(n2)cccc3)NC4CCC(CC4)N
InChI	InChI	1.03	InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+
InChIKey	InChI	1.03	JLWGOAGEDWMEBT-TXEJJXNPSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1CC[C@H](CC1)NC2=C(C(=O)NC=C2)c3[nH]c4ccccc4n3
SMILES	CACTVS	3.385	N[CH]1CC[CH](CC1)NC2=C(C(=O)NC=C2)c3[nH]c4ccccc4n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1ccc2c(c1)[nH]c(n2)C3=C(C=CNC3=O)NC4CCC(CC4)N
SMILES	OpenEye OEToolkits	2.0.4	c1ccc2c(c1)[nH]c(n2)C3=C(C=CNC3=O)NC4CCC(CC4)N

223532

건을2024-08-07부터공개중

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