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Summary Geometry Related PDB entries

1BM

Summary

Name:	3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL
Formula:	C24 H29 N7 O
Formal charge:	0
Formula weight:	431.533 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-{[2-(1H-benzimidazol-1-yl)-6-{[2-(diethylamino)ethyl]amino}pyrimidin-4-yl]amino}-4-methylphenol
OpenEye OEToolkits	1.5.0	3-[[2-(benzimidazol-1-yl)-6-(2-diethylaminoethylamino)pyrimidin-4-yl]amino]-4-methyl-phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1cc(c(cc1)C)Nc2nc(nc(NCCN(CC)CC)c2)n3c4ccccc4nc3
SMILES_CANONICAL	CACTVS	3.341	CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(n1)n3cnc4ccccc34
SMILES	CACTVS	3.341	CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(n1)n3cnc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN(CC)CCNc1cc(nc(n1)n2cnc3c2cccc3)Nc4cc(ccc4C)O
SMILES	OpenEye OEToolkits	1.5.0	CCN(CC)CCNc1cc(nc(n1)n2cnc3c2cccc3)Nc4cc(ccc4C)O
InChI	InChI	1.03	InChI=1S/C24H29N7O/c1-4-30(5-2)13-12-25-22-15-23(27-20-14-18(32)11-10-17(20)3)29-24(28-22)31-16-26-19-8-6-7-9-21(19)31/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,25,27,28,29)
InChIKey	InChI	1.03	OAILDJYOGMMAOQ-UHFFFAOYSA-N

224201

数据于2024-08-28公开中

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