Chemical Components in the PDB

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AU7 : Summary

Code

AU7

One-letter code

X

Molecule name

(2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid
OpenEye OEToolkits 2.0.6 (~{E})-3-[6-[(1~{S})-1-(2-chloranyl-6-cyclopropyl-phenyl)ethoxy]-4-cyclopropyl-quinolin-3-yl]prop-2-enoic acid

Formula

C26 H24 Cl N O3

Formal charge

0

Molecular weight

433.927 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(C1CC1)cccc(c2C(C)Oc3ccc5c(c3)c(C4CC4)c(cn5)[C@H]=[C@H]C(O)=O)Cl
SMILES CACTVS 3.385 C[CH](Oc1ccc2ncc(C=CC(O)=O)c(C3CC3)c2c1)c4c(Cl)cccc4C5CC5
SMILES OpenEye OEToolkits 2.0.6 CC(c1c(cccc1Cl)C2CC2)Oc3ccc4c(c3)c(c(cn4)C=CC(=O)O)C5CC5
Canonical SMILES CACTVS 3.385 C[C@H](Oc1ccc2ncc(/C=C/C(O)=O)c(C3CC3)c2c1)c4c(Cl)cccc4C5CC5
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1c(cccc1Cl)C2CC2)Oc3ccc4c(c3)c(c(cn4)/C=C/C(=O)O)C5CC5

IUPAC InChI

InChI=1S/C26H24ClNO3/c1-15(25-20(16-5-6-16)3-2-4-22(25)27)31-19-10-11-23-21(13-19)26(17-7-8-17)18(14-28-23)9-12-24(29)30/h2-4,9-17H,5-8H2,1H3,(H,29,30)/b12-9+/t15-/m0/s1

IUPAC InChI key

HOMQCLNBKVHZGD-RZXPCSSPSA-N
AU7

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-25

Last modified at

2018-04-27

Status

Released

Obsoleted

Not Assigned