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- ChemComp-R4P: 1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: R4P
NameName: 1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid

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Chemical information

Composition
Formula: C21H17N3O2 / Number of atoms: 43 / Formula weight: 343.379 / Formal charge: 0
Others

6vnd

Type: non-polymer / PDB classification: HETAIN / Three letter code: R4P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VND
History
Create componentJan 30, 2020
Initial releaseNov 4, 2020
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / 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 12.01c1(cc(cc2c1n(C)nn2)c3ccc(cc3)c4c(cccc4)C)C(=O)O
CACTVS 3.385Cn1nnc2cc(cc(C(O)=O)c12)c3ccc(cc3)c4ccccc4C
OpenEye OEToolkits 2.0.7Cc1ccccc1c2ccc(cc2)c3cc(c4c(c3)nnn4C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cn1nnc2cc(cc(C(O)=O)c12)c3ccc(cc3)c4ccccc4C
OpenEye OEToolkits 2.0.7Cc1ccccc1c2ccc(cc2)c3cc(c4c(c3)nnn4C)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H17N3O2/c1-13-5-3-4-6-17(13)15-9-7-14(8-10-15)16-11-18(21(25)26)20-19(12-16)22-23-24(20)2/h3-12H,1-2H3,(H,25,26)

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InChIKey

InChI 1.03GSBZRCGZLMBSNY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid
OpenEye OEToolkits 2.0.73-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6vnd:
Quaternary Complex of human dihydroorotate dehydrogenase (DHODH) with flavin mononucleotide (FMN), orotic acid and AG-636

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