BioLiP

PDB

BioLiP

PDB CCD ID:

A1H9C

Number of entries in BioLiP:

Chemical formula:

C30 H24 N2 O7 S

InChI:

InChI=1S/C30H24N2O7S/c1-39-20-12-14-21(15-13-20)40(37,38)31-17-18-6-4-7-19(16-18)27(30(35)36)32-29(34)25-11-5-10-24-26(25)22-8-2-3-9-23(22)28(24)33/h2-16,27,31H,17H2,1H3,(H,32,34)(H,35,36)/t27-/m1/s1

InChIKey:

CLEMPUBHWYERSF-HHHXNRCGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)NCc2cccc(c2)[CH](NC(=O)c3cccc4C(=O)c5ccccc5c34)C(O)=O
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)NCc2cccc(c2)[C@@H](NC(=O)c3cccc4C(=O)c5ccccc5c34)C(O)=O
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)S(=O)(=O)NCc2cccc(c2)C(C(=O)O)NC(=O)c3cccc4c3-c5ccccc5C4=O
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)S(=O)(=O)NCc2cccc(c2)[C@H](C(=O)O)NC(=O)c3cccc4c3-c5ccccc5C4=O

Name:

(R)-2-(3-(((4-methoxyphenyl)sulfonamido)methyl)phenyl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate;
(2~{R})-2-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic 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).