BioLiP

PDB

BioLiP

PDB CCD ID:

A1EBR

Number of entries in BioLiP:

Chemical formula:

C18 H19 N O5 S2

InChI:

InChI=1S/C18H19NO5S2/c1-24-18(21)7-6-17(20)19(14-8-9-26(22,23)12-14)11-15-10-13-4-2-3-5-16(13)25-15/h2-7,10,14H,8-9,11-12H2,1H3/t14-/m1/s1

InChIKey:

RLOKDNWQTNKEOK-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)\C=C/C(=O)N(Cc1sc2ccccc2c1)[C@H]3CC[S](=O)(=O)C3
OpenEye OEToolkits 2.0.7	COC(=O)C=CC(=O)N(Cc1cc2ccccc2s1)C3CCS(=O)(=O)C3
CACTVS 3.385	COC(=O)C=CC(=O)N(Cc1sc2ccccc2c1)[CH]3CC[S](=O)(=O)C3
OpenEye OEToolkits 2.0.7	COC(=O)/C=C\C(=O)N(Cc1cc2ccccc2s1)[C@H]3CCS(=O)(=O)C3

Name:

methyl (~{Z})-4-[1-benzothiophen-2-ylmethyl-[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate

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).