BioLiP

PDB

BioLiP

PDB CCD ID:

M4L

Number of entries in BioLiP:

Chemical formula:

C14 H13 Br N2 O3

InChI:

InChI=1S/C14H13BrN2O3/c1-20-12-5-6-16-8-11(12)17-14(19)13(18)9-3-2-4-10(15)7-9/h2-8,13,18H,1H3,(H,17,19)/t13-/m0/s1

InChIKey:

SXIRQVINYJTTGB-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccncc1NC(=O)[C@@H](O)c2cccc(Br)c2
OpenEye OEToolkits 2.0.7	COc1ccncc1NC(=O)[C@H](c2cccc(c2)Br)O
OpenEye OEToolkits 2.0.7	COc1ccncc1NC(=O)C(c2cccc(c2)Br)O
ACDLabs 12.01	O=C(Nc1cnccc1OC)C(O)c1cccc(Br)c1
CACTVS 3.385	COc1ccncc1NC(=O)[CH](O)c2cccc(Br)c2

Name:

(2S)-2-(3-bromophenyl)-2-hydroxy-N-(4-methoxypyridin-3-yl)acetamide

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).