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Summary Geometry Related PDB entries

VBS

Summary

Name:	(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one
Formula:	C28 H25 N7 O
Formal charge:	0
Formula weight:	475.544 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits	2.0.7	(3~{S})-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(phenylmethyl)-1~{H}-indol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12c(ncnc1n(CC)c(n2)c3cnc(nc3)C)c5ccc6NC(C(C)(Cc4ccccc4)c6c5)=O
InChI	InChI	1.03	InChI=1S/C28H25N7O/c1-4-35-25(20-14-29-17(2)30-15-20)34-24-23(31-16-32-26(24)35)19-10-11-22-21(12-19)28(3,27(36)33-22)13-18-8-6-5-7-9-18/h5-12,14-16H,4,13H2,1-3H3,(H,33,36)/t28-/m0/s1
InChIKey	InChI	1.03	FFRRAJYYORCXFZ-NDEPHWFRSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1c(nc2c1ncnc2c3ccc4NC(=O)[C@@](C)(Cc5ccccc5)c4c3)c6cnc(C)nc6
SMILES	CACTVS	3.385	CCn1c(nc2c1ncnc2c3ccc4NC(=O)[C](C)(Cc5ccccc5)c4c3)c6cnc(C)nc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCn1c2c(c(ncn2)c3ccc4c(c3)[C@](C(=O)N4)(C)Cc5ccccc5)nc1c6cnc(nc6)C
SMILES	OpenEye OEToolkits	2.0.7	CCn1c2c(c(ncn2)c3ccc4c(c3)C(C(=O)N4)(C)Cc5ccccc5)nc1c6cnc(nc6)C

225399

건을2024-09-25부터공개중

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