BioLiP

PDB

BioLiP

PDB CCD ID:

AU7

Number of entries in BioLiP:

Chemical formula:

C26 H24 Cl N O3

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

InChIKey:

HOMQCLNBKVHZGD-RZXPCSSPSA-N

SMILES:

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

Name:

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).