BioLiP

PDB

BioLiP

PDB CCD ID:

J6K

Number of entries in BioLiP:

Chemical formula:

C26 H28 N4 O5 S

InChI:

InChI=1S/C26H28N4O5S/c1-17-10-11-18(12-20(17)16-29(2)36(33,34)21-8-6-5-7-9-21)22(15-25(31)32)19-13-23-26(24(14-19)35-4)30(3)28-27-23/h5-14,22H,15-16H2,1-4H3,(H,31,32)/t22-/m0/s1

InChIKey:

VVWDXVKKAYFKNL-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN(C)[S](=O)(=O)c4ccccc4)c3
CACTVS 3.385	COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN(C)[S](=O)(=O)c4ccccc4)c3
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1CN(C)S(=O)(=O)c2ccccc2)[C@H](CC(=O)O)c3cc4c(c(c3)OC)n(nn4)C
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1CN(C)S(=O)(=O)c2ccccc2)C(CC(=O)O)c3cc4c(c(c3)OC)n(nn4)C

Name:

(3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid

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).