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- ChemComp-69M: 4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 69M
NameName: 4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol

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Chemical information

Composition
Formula: C21H18N4O / Number of atoms: 44 / Formula weight: 342.394 / Formal charge: 0
Others

5ibe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 69M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IBE
History
Create componentFeb 22, 2016
Initial releaseApr 6, 2016
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 12.01c1c(ccc(c1)c4c(c2cc(ccc2)c3cccc(c3)N)c(nn4)N)O
CACTVS 3.385Nc1cccc(c1)c2cccc(c2)c3c(N)[nH]nc3c4ccc(O)cc4
OpenEye OEToolkits 2.0.4c1cc(cc(c1)c2c(n[nH]c2N)c3ccc(cc3)O)c4cccc(c4)N

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SMILES CANONICAL

CACTVS 3.385Nc1cccc(c1)c2cccc(c2)c3c(N)[nH]nc3c4ccc(O)cc4
OpenEye OEToolkits 2.0.4c1cc(cc(c1)c2c(n[nH]c2N)c3ccc(cc3)O)c4cccc(c4)N

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InChI

InChI 1.03InChI=1S/C21H18N4O/c22-17-6-2-4-15(12-17)14-3-1-5-16(11-14)19-20(24-25-21(19)23)13-7-9-18(26)10-8-13/h1-12,26H,22H2,(H3,23,24,25)

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InChIKey

InChI 1.03BUIBXSQEEVVBFQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol
OpenEye OEToolkits 2.0.44-[4-[3-(3-aminophenyl)phenyl]-5-azanyl-1~{H}-pyrazol-3-yl]phenol

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PDB entries

Showing all 1 items

PDB-5ibe:
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 25a

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