BioLiP

PDB

BioLiP

PDB CCD ID:

SR9

Number of entries in BioLiP:

Chemical formula:

C24 H23 N3 O5 S

InChI:

InChI=1S/C24H23N3O5S/c1-15(2)13-19(24(29)30)26-23(28)18-14-27(20-10-4-3-9-17(18)20)33(31,32)21-11-5-7-16-8-6-12-25-22(16)21/h3-12,14-15,19H,13H2,1-2H3,(H,26,28)(H,29,30)/t19-/m0/s1

InChIKey:

UURBOBOYEORQRN-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)O)NC(=O)c1cn(c2c1cccc2)S(=O)(=O)c3cccc4c3nccc4
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)O)NC(=O)c1cn(c2c1cccc2)S(=O)(=O)c3cccc4c3nccc4
CACTVS 3.385	CC(C)C[C@H](NC(=O)c1cn(c2ccccc12)[S](=O)(=O)c3cccc4cccnc34)C(O)=O
CACTVS 3.385	CC(C)C[CH](NC(=O)c1cn(c2ccccc12)[S](=O)(=O)c3cccc4cccnc34)C(O)=O

Name:

(2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic 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).