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- ChemComp-69U: 4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 69U
NameName: 4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol

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Chemical information

Composition
Formula: C22H19N3O3 / Number of atoms: 47 / Formula weight: 373.405 / Formal charge: 0
Others

5ibi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 69U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IBI
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 12.01C(Nc1nnc(c1c2ccc(cc2)O)c3ccc(cc3)O)c4ccc(cc4)O
CACTVS 3.385Oc1ccc(CNc2[nH]nc(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
OpenEye OEToolkits 2.0.4c1cc(ccc1CNc2c(c(n[nH]2)c3ccc(cc3)O)c4ccc(cc4)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(CNc2[nH]nc(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
OpenEye OEToolkits 2.0.4c1cc(ccc1CNc2c(c(n[nH]2)c3ccc(cc3)O)c4ccc(cc4)O)O

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InChI

InChI 1.03InChI=1S/C22H19N3O3/c26-17-7-1-14(2-8-17)13-23-22-20(15-3-9-18(27)10-4-15)21(24-25-22)16-5-11-19(28)12-6-16/h1-12,26-28H,13H2,(H2,23,24,25)

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InChIKey

InChI 1.03YRRFETZFOOWFGO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
OpenEye OEToolkits 2.0.44-[[[3,4-bis(4-hydroxyphenyl)-1~{H}-pyrazol-5-yl]amino]methyl]phenol

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PDB entries

Showing all 1 items

PDB-5ibi:
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 26a

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