BioLiP

PDB

BioLiP

PDB CCD ID:

XYY

Number of entries in BioLiP:

Chemical formula:

C19 H21 Cl N4 O4 S

InChI:

InChI=1S/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)/t15-/m0/s1

InChIKey:

USDLDJOPUXHGLC-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](C)(=O)=O
CACTVS 3.385	CN(Cc1cc(ccc1Cl)[C@H](CC(O)=O)c2ccc3n(C)nnc3c2)[S](C)(=O)=O
OpenEye OEToolkits 1.7.6	Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)C)Cl
OpenEye OEToolkits 1.7.6	Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)C)Cl

Name:

(3s)-{4-Chloro-3-[(N-methylmethanesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl) propanoic acid

ZINC:

ZINC000584905756

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).