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Summary Geometry Related PDB entries

VS0

Summary

Name:	N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
Formula:	C24 H23 N5 O
Formal charge:	0
Formula weight:	397.472 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
OpenEye OEToolkits	1.7.6	N-[4-(4-azanyl-7-cyclopentyl-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccccc1)Nc5ccc(c3c2c(ncnc2n(c3)C4CCCC4)N)cc5
InChI	InChI	1.03	InChI=1S/C24H23N5O/c25-22-21-20(14-29(19-8-4-5-9-19)23(21)27-15-26-22)16-10-12-18(13-11-16)28-24(30)17-6-2-1-3-7-17/h1-3,6-7,10-15,19H,4-5,8-9H2,(H,28,30)(H2,25,26,27)
InChIKey	InChI	1.03	BKBPVPSOVVEBLR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Nc1ncnc2n(cc(c3ccc(NC(=O)c4ccccc4)cc3)c12)C5CCCC5
SMILES	CACTVS	3.370	Nc1ncnc2n(cc(c3ccc(NC(=O)c4ccccc4)cc3)c12)C5CCCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5

222624

PDB entries from 2024-07-17

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