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- ChemComp-SDV: N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-be... -

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Basic information

EntryDatabase: PDB chemical components / ID: SDV
NameName: N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-benzoxazole-3-carboxamide

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Chemical information

Composition
Formula: C21H17FN4O2 / Number of atoms: 45 / Formula weight: 376.384 / Formal charge: 0
Others

5frl
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: SDV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FRL
History
Create componentDec 18, 2015
Other modificationJun 4, 2016
Initial releaseMar 28, 2018
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

CACTVS 3.385Fc1ccccc1n2ncc3[CH](CCCc23)NC(=O)c4onc5ccccc45
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(on2)C(=O)NC3CCCc4c3cnn4c5ccccc5F

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SMILES CANONICAL

CACTVS 3.385Fc1ccccc1n2ncc3[C@@H](CCCc23)NC(=O)c4onc5ccccc45
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(on2)C(=O)N[C@@H]3CCCc4c3cnn4c5ccccc5F

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InChI

InChI 1.03InChI=1S/C21H17FN4O2/c22-15-7-2-4-10-19(15)26-18-11-5-9-16(14(18)12-23-26)24-21(27)20-13-6-1-3-8-17(13)25-28-20/h1-4,6-8,10,12,16H,5,9,11H2,(H,24,27)/t16-/m1/s1

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InChIKey

InChI 1.03KVYFUACEMBMTLM-MRXNPFEDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-benzoxazole-3-carboxamide

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PDB entries

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PDB-6et4:
HUMAN DIHYDROOROTATE DEHYDROGENASE IN COMPLEX WITH NOVEL INHIBITOR

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