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- ChemComp-Q7B: (1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q7B
NameName: (1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid

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Chemical information

Composition
Formula: C18H18O2 / Number of atoms: 38 / Formula weight: 266.334 / Formal charge: 0
Others

6z4n

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q7B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z4N
History
Create componentMay 26, 2020
Initial releaseApr 7, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1ccc(C[C]2(C[CH]2c3ccccc3)C(O)=O)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CC2(CC2c3ccccc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(C[C@]2(C[C@H]2c3ccccc3)C(O)=O)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C[C@]2(C[C@H]2c3ccccc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H18O2/c1-13-7-9-14(10-8-13)11-18(17(19)20)12-16(18)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,20)/t16-,18+/m0/s1

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InChIKey

InChI 1.03AKNVQFLVLPRHIR-FUHWJXTLSA-N

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PDB entries

Showing all 1 items

PDB-6z4n:
CRYSTAL STRUCTURE OF OASS COMPLEXED WITH UPAR INHIBITOR

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