BioLiP

PDB

BioLiP

PDB CCD ID:

MTC

Number of entries in BioLiP:

Chemical formula:

C18 H17 N O4 S3

InChI:

InChI=1S/C18H17NO4S3/c1-23-17(21)19-16-13-8-6-4-3-5-7-10-18(22,12-15(16)20)14(13)9-11-25-26-24-2/h3,5,9,22H,8,11-12H2,1-2H3,(H,19,21)/b5-3-,14-9+/t18-/m0/s1

InChIKey:

PNQXYYVQKWQRKL-LUWMVQLVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COC(=O)NC1=C2CC#C\C=C/C#C[C@](O)(CC1=O)\C2=C\CSSSC
CACTVS 3.341	COC(=O)NC1=C2CC#CC=CC#C[C](O)(CC1=O)C2=CCSSSC
OpenEye OEToolkits 1.5.0	COC(=O)NC1=C\2CC#C\C=C/C#C[C@@](/C2=C/CSSSC)(CC1=O)O
OpenEye OEToolkits 1.5.0	COC(=O)NC1=C2CC#CC=CC#CC(C2=CCSSSC)(CC1=O)O
ACDLabs 10.04	O=C(OC)NC2=C1\C(=C/CSSSC)C(C#CC=CC#CC1)(O)CC2=O

Name:

[1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-BICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-CARBAMIC ACID METHYL ESTER

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).