BioLiP

PDB

BioLiP

PDB CCD ID:

5TA

Number of entries in BioLiP:

Chemical formula:

C24 H20 Cl N3 O3

InChI:

InChI=1S/C24H20ClN3O3/c25-23-19(6-3-11-27-23)10-9-17-4-1-7-20(12-17)28-15-22(31-24(28)29)16-30-21-8-2-5-18(13-21)14-26/h1-8,11-13,22H,14-16,26H2/t22-/m0/s1

InChIKey:

DALBYXAUBIFWAM-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1cccc(OC[CH]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1
OpenEye OEToolkits 2.0.4	c1cc(cc(c1)OCC2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)CN
OpenEye OEToolkits 2.0.4	c1cc(cc(c1)OC[C@@H]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)CN
CACTVS 3.385	NCc1cccc(OC[C@@H]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1

Name:

(5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one

ZINC:

ZINC000584905179

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).