BioLiP

PDB

BioLiP

PDB CCD ID:

NUL

Number of entries in BioLiP:

Chemical formula:

C20 H25 N O4

InChI:

InChI=1S/C20H25NO4/c1-11-6-5-7-12-10-13(19(25-4)21-16(11)12)17(23)15-14(22)8-9-20(2,3)18(15)24/h5-10,14-15,17-18,22-24H,1-4H3/t14-,15+,17-,18+/m1/s1

InChIKey:

AYRKTHYXDWJLTM-ATLSCFEFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc2c1nc(c(c2)C(C3C(C=CC(C3O)(C)C)O)O)OC
CACTVS 3.385	COc1nc2c(C)cccc2cc1[C@@H](O)[C@@H]3[C@H](O)C=CC(C)(C)[C@H]3O
OpenEye OEToolkits 2.0.7	Cc1cccc2c1nc(c(c2)[C@H]([C@@H]3[C@@H](C=CC([C@H]3O)(C)C)O)O)OC
CACTVS 3.385	COc1nc2c(C)cccc2cc1[CH](O)[CH]3[CH](O)C=CC(C)(C)[CH]3O

Name:

(1S,2R,3R)-2-[(S)-(2-methoxy-8-methyl-quinolin-3-yl)-oxidanyl-methyl]-6,6-dimethyl-cyclohex-4-ene-1,3-diol

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).