VS0

N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide

Created:	2012-05-28
Last modified:	2013-05-01

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1 entries where VS0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	22

2D diagram of VS0

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Chemical Component Summary
Name	N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
Systematic Name (OpenEye OEToolkits)	N-[4-(4-azanyl-7-cyclopentyl-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
Formula	C₂₄ H₂₃ N₅ O
Molecular Weight	397.472
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccccc1)Nc5ccc(c3c2c(ncnc2n(c3)C4CCCC4)N)cc5
SMILES	CACTVS	3.370	Nc1ncnc2n(cc(c3ccc(NC(=O)c4ccccc4)cc3)c12)C5CCCC5
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
Canonical SMILES	CACTVS	3.370	Nc1ncnc2n(cc(c3ccc(NC(=O)c4ccccc4)cc3)c12)C5CCCC5
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
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

Related Resource References

Resource Name	Reference
PubChem	71305028

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.