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Summary Geometry Related PDB entries

ONC

Summary

Name:	7-benzyl-4-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4H)-one
Formula:	C24 H24 N4 O
Formal charge:	0
Formula weight:	384.474 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-benzyl-4-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4H)-one
OpenEye OEToolkits	2.0.6	7-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5-trien-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1c(cccc1)CN4C(C=2CN(CCC=2n3c4ncc3)Cc5ccccc5)=O
InChI	InChI	1.03	InChI=1S/C24H24N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10,12,14H,11,13,15-17H2,1H3
InChIKey	InChI	1.03	AWBSLIQRVCVMFU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)n5ccnc25
SMILES	CACTVS	3.385	Cc1ccccc1CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)n5ccnc25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccccc1CN2c3nccn3C4=C(C2=O)CN(CC4)Cc5ccccc5
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccccc1CN2c3nccn3C4=C(C2=O)CN(CC4)Cc5ccccc5

222624

數據於2024-07-17公開中

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