72K

4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide

Created:	2016-08-16
Last modified:	2017-08-23

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1 entries where 72K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	0
Bond Count	71
Aromatic Bond Count	27

2D diagram of 72K

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Chemical Component Summary
Name	4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide
Systematic Name (OpenEye OEToolkits)	4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide
Formula	C₃₀ H₂₉ N₅ O₂
Molecular Weight	491.584
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1nn(c2ccc(C(N)=O)c(N[CH]3CC[CH](O)CC3)c2)c4cccc(c5cnc6ccccc6c5)c14
SMILES	OpenEye OEToolkits	2.0.5	Cc1c2c(cccc2n(n1)c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)c5cc6ccccc6nc5
Canonical SMILES	CACTVS	3.385	Cc1nn(c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c4cccc(c5cnc6ccccc6c5)c14
Canonical SMILES	OpenEye OEToolkits	2.0.5	Cc1c2c(cccc2n(n1)c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)c5cc6ccccc6nc5
InChI	InChI	1.03	InChI=1S/C30H29N5O2/c1-18-29-24(20-15-19-5-2-3-7-26(19)32-17-20)6-4-8-28(29)35(34-18)22-11-14-25(30(31)37)27(16-22)33-21-9-12-23(36)13-10-21/h2-8,11,14-17,21,23,33,36H,9-10,12-13H2,1H3,(H2,31,37)/t21-,23-
InChIKey	InChI	1.03	AXCOYFUJIGDTOH-AFARHQOCSA-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.