Chemical Components in the PDB

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WWQ : Summary

Code

WWQ

One-letter code

X

Molecule name

(3S)-N-(4'-carbamoyl[1,1'-biphenyl]-3-yl)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-N-(4'-carbamoyl[1,1'-biphenyl]-3-yl)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carboxamide
OpenEye OEToolkits 2.0.7 (3~{S})-~{N}-[3-(4-aminocarbonylphenyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)pyridin-2-yl]carbonyl-piperidine-3-carboxamide

Formula

C30 H34 N6 O3

Formal charge

0

Molecular weight

526.629 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN1CCN(CC1)c1cc(ncc1)C(=O)N1CCCC(C1)C(=O)Nc1cc(ccc1)c1ccc(cc1)C(N)=O
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[CH](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCCC(C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(=O)N
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(=O)N

IUPAC InChI

InChI=1S/C30H34N6O3/c1-34-14-16-35(17-15-34)26-11-12-32-27(19-26)30(39)36-13-3-5-24(20-36)29(38)33-25-6-2-4-23(18-25)21-7-9-22(10-8-21)28(31)37/h2,4,6-12,18-19,24H,3,5,13-17,20H2,1H3,(H2,31,37)(H,33,38)/t24-/m0/s1

IUPAC InChI key

KDJWESNUVQMZGH-DEOSSOPVSA-N
WWQ

wwPDB Information

Atom count

73 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-19

Last modified at

2023-07-28

Status

Released

Obsoleted

Not Assigned