2QK

N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide

Created:	2014-01-08
Last modified:	2014-12-24

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1 entries where 2QK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	1
Bond Count	71
Aromatic Bond Count	22

2D diagram of 2QK

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Chemical Component Summary
Name	N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)	N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide
Formula	C₂₉ H₃₁ Cl N₄ O₂
Molecular Weight	503.035
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1C(NC(=O)c2cc3c(cc2)nnc3c5ccc(OC4CCN(C)CC4)cc5)CC
SMILES	CACTVS	3.385	CC[CH](NC(=O)c1ccc2[nH]nc(c3ccc(OC4CCN(C)CC4)cc3)c2c1)c5ccccc5Cl
SMILES	OpenEye OEToolkits	1.7.6	CCC(c1ccccc1Cl)NC(=O)c2ccc3c(c2)c(n[nH]3)c4ccc(cc4)OC5CCN(CC5)C
Canonical SMILES	CACTVS	3.385	CC[C@@H](NC(=O)c1ccc2[nH]nc(c3ccc(OC4CCN(C)CC4)cc3)c2c1)c5ccccc5Cl
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC[C@H](c1ccccc1Cl)NC(=O)c2ccc3c(c2)c(n[nH]3)c4ccc(cc4)OC5CCN(CC5)C
InChI	InChI	1.03	InChI=1S/C29H31ClN4O2/c1-3-26(23-6-4-5-7-25(23)30)31-29(35)20-10-13-27-24(18-20)28(33-32-27)19-8-11-21(12-9-19)36-22-14-16-34(2)17-15-22/h4-13,18,22,26H,3,14-17H2,1-2H3,(H,31,35)(H,32,33)/t26-/m1/s1
InChIKey	InChI	1.03	XEADJJXUBNVGAN-AREMUKBSSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3422063
PubChem	86711023
ChEMBL	CHEMBL3422063

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.