BioLiP

PDB

BioLiP

PDB CCD ID:

A1BPT

Number of entries in BioLiP:

Chemical formula:

C13 H16 Br N3 O3

InChI:

InChI=1S/C13H16BrN3O3/c14-11-8(3-4-16-13(11)20)6-10(18)17-5-1-2-9(7-17)12(15)19/h3-4,9H,1-2,5-7H2,(H2,15,19)(H,16,20)/t9-/m0/s1

InChIKey:

FEHFYYIVCWNAFS-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cnc(c(c1CC(=O)N2CCCC(C2)C(=O)N)Br)O
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccnc(O)c2Br
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccnc(O)c2Br
OpenEye OEToolkits 3.1.0.0	c1cnc(c(c1CC(=O)N2CCC[C@@H](C2)C(=O)N)Br)O
ACDLabs 14.52	O=C(Cc1ccnc(O)c1Br)N1CCCC(C1)C(N)=O

Name:

(3S)-1-[(3-bromo-2-hydroxypyridin-4-yl)acetyl]piperidine-3-carboxamide

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).