BioLiP

PDB

BioLiP

PDB CCD ID:

IQ4

Number of entries in BioLiP:

Chemical formula:

C29 H38 N6 O2 S6

InChI:

InChI=1S/C29H38N6O2S6/c36-22-6-2-20(3-7-22)28(42)34-18-12-26(40)32-16-10-24(38)30-14-1-15-31-25(39)11-17-33-27(41)13-19-35-29(43)21-4-8-23(37)9-5-21/h2-9,36-37H,1,10-19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,43)

InChIKey:

UBZKZUDCUOZCCY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1)C(=S)NCCC(=S)NCCC(=S)NCCCNC(=S)CCNC(=S)CCNC(=S)c2ccc(O)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=S)NCCC(=S)NCCC(=S)NCCCNC(=S)CCNC(=S)CCNC(=S)c2ccc(cc2)O)O

Name:

~{N}-[3-[[3-[3-[3-[3-[(4-hydroxyphenyl)carbothioylamino]propanethioylamino]propanethioylamino]propylamino]-3-sulfanylidene-propyl]amino]-3-sulfanylidene-propyl]-4-oxidanyl-benzenecarbothioamide;
Closthioamide

ZINC:

ZINC000238768949

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).