BioLiP

PDB

BioLiP

PDB CCD ID:

A1H7C

Number of entries in BioLiP:

Chemical formula:

C27 H35 Cl N2 O6 S

InChI:

InChI=1S/C27H35ClN2O6S/c1-33-20-13-18(14-21(34-2)24(20)35-3)23(17-9-5-4-6-10-17)26(31)30-12-8-7-11-19(30)27(32)36-15-22-25(28)29-16-37-22/h13-14,16-17,19,23H,4-12,15H2,1-3H3/t19-,23-/m0/s1

InChIKey:

BSUWGRNFALITMP-CVDCTZTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCCC3C(=O)OCc4c(ncs4)Cl
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4c(ncs4)Cl
CACTVS 3.385	COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4scnc4Cl
CACTVS 3.385	COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4scnc4Cl

Name:

(4-chloranyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate

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).