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- ChemComp-VUJ: 5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: VUJ
NameName: 5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one

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Chemical information

Composition
Formula: C23H29N3O / Number of atoms: 56 / Formula weight: 363.496 / Formal charge: 0
Others

7k4e

Type: non-polymer / PDB classification: HETAIN / Three letter code: VUJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K4E
History
Create componentSep 16, 2020
Initial releaseDec 9, 2020
External linksUniChem / ChemSpider / 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 12.01C3N(CCN(C1C=CC(CC1)c2cc(C)ccc2)C3)CC=4C=CC(NC=4)=O
CACTVS 3.385Cc1cccc(c1)[CH]2CC[CH](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C2CCC(C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(c1)[C@@H]2CC[C@@H](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4
OpenEye OEToolkits 2.0.7Cc1cccc(c1)[C@@H]2CC[C@@H](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4

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InChI

InChI 1.03InChI=1S/C23H29N3O/c1-18-3-2-4-21(15-18)20-6-8-22(9-7-20)26-13-11-25(12-14-26)17-19-5-10-23(27)24-16-19/h2-6,8,10,15-16,20,22H,7,9,11-14,17H2,1H3,(H,24,27)/t20-,22+/m0/s1

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InChIKey

InChI 1.03FHCQTFCSGMYNPX-RBBKRZOGSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one
OpenEye OEToolkits 2.0.75-[[4-[(1~{S},4~{R})-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazin-1-yl]methyl]-1~{H}-pyridin-2-one

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PDB entries

Showing all 1 items

PDB-7k4e:
Cryo-EM structure of human TRPV6 in complex with (4- phenylcyclohexyl)piperazine inhibitor 30

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