U4W

N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE

Created:	2016-01-14
Last modified:	2016-04-06

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1 entries where U4W is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	78
Chiral Atom Count	0
Bond Count	83
Aromatic Bond Count	22

2D diagram of U4W

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Chemical Component Summary
Name	N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE
Systematic Name (OpenEye OEToolkits)	N-[5-[[3,5-bis(fluoranyl)phenyl]methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide
Formula	C₃₂ H₃₆ F₂ N₆ O₂
Molecular Weight	574.664
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[CH]6CC[CH](O)CC6)c2
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2ccc(c(c2)NC3CCC(CC3)O)C(=O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[C@H]6CC[C@H](O)CC6)c2
Canonical SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2ccc(c(c2)NC3CCC(CC3)O)C(=O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F
InChI	InChI	1.03	InChI=1S/C32H36F2N6O2/c1-39-10-12-40(13-11-39)25-5-8-27(30(19-25)35-24-3-6-26(41)7-4-24)32(42)36-31-28-17-20(2-9-29(28)37-38-31)14-21-15-22(33)18-23(34)16-21/h2,5,8-9,15-19,24,26,35,41H,3-4,6-7,10-14H2,1H3,(H2,36,37,38,42)/t24-,26-
InChIKey	InChI	1.03	COPINYWCESNOFK-YOCNBXQISA-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.