BioLiP

PDB

BioLiP

PDB CCD ID:

EI5

Number of entries in BioLiP:

Chemical formula:

C23 H23 Cl N2 O3

InChI:

InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m1/s1

InChIKey:

LLDXOPKUNJTIRF-JOCHJYFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)O)c2cccc(c2)NCCNC[C@H](c3cccc(c3)Cl)O
CACTVS 3.385	O[CH](CNCCNc1cccc(c1)c2cccc(c2)C(O)=O)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)O)c2cccc(c2)NCCNCC(c3cccc(c3)Cl)O
CACTVS 3.385	O[C@H](CNCCNc1cccc(c1)c2cccc(c2)C(O)=O)c3cccc(Cl)c3

Name:

3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic 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).