VSB

7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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

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1 entries where VSB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	0
Bond Count	75
Aromatic Bond Count	22

2D diagram of VSB

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Chemical Component Summary
Name	7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
Formula	C₂₉ H₃₄ N₆ O
Molecular Weight	482.62
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1ccccc1)c2ccc(cc2)c4c3c(ncnc3n(c4)C6CCC(N5CCN(CC5)C)CC6)N
SMILES	CACTVS	3.370	CN1CCN(CC1)[CH]2CC[CH](CC2)n3cc(c4ccc(Oc5ccccc5)cc4)c6c(N)ncnc36
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)C2CCC(CC2)n3cc(c4c3ncnc4N)c5ccc(cc5)Oc6ccccc6
Canonical SMILES	CACTVS	3.370	CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3cc(c4ccc(Oc5ccccc5)cc4)c6c(N)ncnc36
Canonical SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)C2CCC(CC2)n3cc(c4c3ncnc4N)c5ccc(cc5)Oc6ccccc6
InChI	InChI	1.03	InChI=1S/C29H34N6O/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32)/t22-,23+
InChIKey	InChI	1.03	FDVSOQRNTAPCHB-ZRZAMGCNSA-N

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.