BioLiP

PDB

BioLiP

PDB CCD ID:

A1H9B

Number of entries in BioLiP:

Chemical formula:

C32 H26 N2 O7 S

InChI:

InChI=1S/C32H26N2O7S/c1-41-22-11-13-23(14-12-22)42(39,40)34-16-15-19-9-10-20(17-21(19)18-34)29(32(37)38)33-31(36)27-8-4-7-26-28(27)24-5-2-3-6-25(24)30(26)35/h2-14,17,29H,15-16,18H2,1H3,(H,33,36)(H,37,38)/t29-/m1/s1

InChIKey:

WNEVPMDWAMPEDV-GDLZYMKVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3C2)[C@@H](NC(=O)c4cccc5C(=O)c6ccccc6c45)C(O)=O
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)S(=O)(=O)N2CCc3ccc(cc3C2)[C@H](C(=O)O)NC(=O)c4cccc5c4-c6ccccc6C5=O
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3C2)[CH](NC(=O)c4cccc5C(=O)c6ccccc6c45)C(O)=O
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)S(=O)(=O)N2CCc3ccc(cc3C2)C(C(=O)O)NC(=O)c4cccc5c4-c6ccccc6C5=O

Name:

(R)-2-(2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate;
(2~{R})-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-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).