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2QK : Summary

Code

2QK

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide
OpenEye OEToolkits 1.7.6 N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide

Formula

C29 H31 Cl N4 O2

Formal charge

0

Molecular weight

503.035 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

XEADJJXUBNVGAN-AREMUKBSSA-N
2QK

wwPDB Information

Atom count

67 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-08

Last modified at

2014-12-19

Status

Released

Obsoleted

Not Assigned