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- ChemComp-WWQ: (3S)-N-(4'-carbamoyl[1,1'-biphenyl]-3-yl)-1-[4-(4-methylpiperazin... -

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Basic information

EntryDatabase: PDB chemical components / ID: WWQ
NameName: (3S)-N-(4'-carbamoyl[1,1'-biphenyl]-3-yl)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carboxamide

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Chemical information

Composition
Formula: C30H34N6O3 / Number of atoms: 73 / Formula weight: 526.629 / Formal charge: 0
Others

8swj

Type: non-polymer / PDB classification: HETAIN / Three letter code: WWQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8SWJ
History
Create componentMay 19, 2023
Initial releaseAug 2, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(N)=O
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(=O)N

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InChI

InChI 1.06InChI=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

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InChIKey

InChI 1.06KDJWESNUVQMZGH-DEOSSOPVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-8swj:
Co-crystal structure of 53BP1 tandem Tudor domains in complex with UNC8531

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