Chemical Components in the PDB

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Q7B : Summary

Code

Q7B

One-letter code

X

Molecule name

(1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid

Formula

C18 H18 O2

Formal charge

0

Molecular weight

266.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(C[C]2(C[CH]2c3ccccc3)C(O)=O)cc1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)CC2(CC2c3ccccc3)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc(C[C@]2(C[C@H]2c3ccccc3)C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)C[C@]2(C[C@H]2c3ccccc3)C(=O)O

IUPAC InChI

InChI=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

IUPAC InChI key

AKNVQFLVLPRHIR-FUHWJXTLSA-N
Q7B

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-26

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned