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- ChemComp-XMS: (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: XMS
NameName: (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

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Chemical information

Composition
Formula: C16H14ClN3O2 / Number of atoms: 36 / Formula weight: 315.754 / Formal charge: 0
Others

5fnr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XMS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FNR
History
Create componentNov 17, 2015
Initial releaseApr 13, 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

CACTVS 3.385Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1

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InChIKey

InChI 1.03LCHKWRPFWJXZAW-ZDUSSCGKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-5fnr:
Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor.

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