BioLiP

PDB

BioLiP

PDB CCD ID:

A1IIU

Number of entries in BioLiP:

Chemical formula:

C24 H27 Cl N4 O5 S2

InChI:

InChI=1S/C24H27ClN4O5S2/c25-18-5-7-20(31)21-22(18)35-24-27-36(33,34)16-4-6-19(30)17(14-16)23(32)28(15-8-10-26-11-9-15)12-2-1-3-13-29(21)24/h4-7,14-15,26,30-31H,1-3,8-13H2/b27-24-

InChIKey:

QLMCFQDRJDVMFQ-PNHLSOANSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c2cc1S(=O)(=O)/N=C\3/N(CCCCCN(C2=O)C4CCNCC4)c5c(ccc(c5S3)Cl)O)O
CACTVS 3.385	Oc1ccc2cc1C(=O)N(CCCCCN3C(=N[S]2(=O)=O)Sc4c(Cl)ccc(O)c34)C5CCNCC5
OpenEye OEToolkits 2.0.7	c1cc(c2cc1S(=O)(=O)N=C3N(CCCCCN(C2=O)C4CCNCC4)c5c(ccc(c5S3)Cl)O)O

Name:

(3Z)-7-chloro-10,21-dihydroxy-2,2-dioxo-18-(4-piperidyl)-2-lambda-6,5-dithia-3,12,18-triazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one;
19-chloro-6,16-dihydroxy-2,2,8-trioxo-9-(piperidin-4-yl)-1,8,9,10,11,12,13,14-octahydro-2H-3,7-(metheno)-2-lambda-6-[1,2,4,10]thiatriazacyclohexadecino[3,4-b][1,3]benzothiazol-15-ium

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).