Chemical Components in the PDB

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9WO : Summary

Code

9WO

One-letter code

X

Molecule name

N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[(3~{S})-1-(3-pyridin-4-yl-1~{H}-pyrazol-5-yl)piperidin-3-yl]-1~{H}-indole-2-carboxamide

Formula

C22 H22 N6 O

Formal charge

0

Molecular weight

386.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c1ccccc1nc2C(NC3CCCN(C3)c4cc(nn4)c5ccncc5)=O
SMILES CACTVS 3.385 O=C(N[CH]1CCCN(C1)c2[nH]nc(c2)c3ccncc3)c4[nH]c5ccccc5c4
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)cc([nH]2)C(=O)NC3CCCN(C3)c4cc(n[nH]4)c5ccncc5
Canonical SMILES CACTVS 3.385 O=C(N[C@H]1CCCN(C1)c2[nH]nc(c2)c3ccncc3)c4[nH]c5ccccc5c4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)cc([nH]2)C(=O)N[C@H]3CCCN(C3)c4cc(n[nH]4)c5ccncc5

IUPAC InChI

InChI=1S/C22H22N6O/c29-22(20-12-16-4-1-2-6-18(16)25-20)24-17-5-3-11-28(14-17)21-13-19(26-27-21)15-7-9-23-10-8-15/h1-2,4,6-10,12-13,17,25H,3,5,11,14H2,(H,24,29)(H,26,27)/t17-/m0/s1

IUPAC InChI key

ZFKKLBZXLNWYEO-KRWDZBQOSA-N
9WO

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-22

Last modified at

2019-08-09

Status

Released

Obsoleted

Not Assigned