BioLiP

PDB

BioLiP

PDB CCD ID:

EIZ

Number of entries in BioLiP:

Chemical formula:

C18 H22 N2 O4 S

InChI:

InChI=1S/C18H22N2O4S/c1-18(2,3)24-17(23)20-16-13(15(22)19-9-10-21)11-14(25-16)12-7-5-4-6-8-12/h4-8,11,21H,9-10H2,1-3H3,(H,19,22)(H,20,23)

InChIKey:

IBSJNIANIOEIGQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCO)c2ccccc2
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)Nc1c(cc(s1)c2ccccc2)C(=O)NCCO

Name:

tert-butyl N-[3-(2-hydroxyethylcarbamoyl)-5-phenyl-thiophen-2-yl]carbamate;
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-hexane-1-sulfonic 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).