BioLiP

PDB

BioLiP

PDB CCD ID:

88V

Number of entries in BioLiP:

Chemical formula:

C24 H26 N4 O6 S

InChI:

InChI=1S/C24H26N4O6S/c1-14-27-19-7-6-17(13-20(19)35-14)28-21(29)9-11-26-24(34)25-10-8-15-2-4-16(5-3-15)12-18(22(30)31)23(32)33/h2-7,13,18H,8-12H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,25,26,34)

InChIKey:

GADNEHRFYQNKCC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(C(=O)O)Cc1ccc(cc1)CCNC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C
OpenEye OEToolkits 1.9.2	Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCc3ccc(cc3)CC(C(=O)O)C(=O)O
CACTVS 3.385	Cc1sc2cc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1

Name:

(4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID

ChEMBL:

CHEMBL2059807

ZINC:

ZINC000084672206

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).