BioLiP

PDB

BioLiP

PDB CCD ID:

A1BR8

Number of entries in BioLiP:

Chemical formula:

C13 H15 Br Cl N3 O3

InChI:

InChI=1S/C13H15BrClN3O3/c14-9-4-10(15)13(21)18(6-9)7-11(19)17-3-1-2-8(5-17)12(16)20/h4,6,8H,1-3,5,7H2,(H2,16,20)/t8-/m0/s1

InChIKey:

QTECLDJRGCHWQA-QMMMGPOBSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(CN1C=C(Br)C=C(Cl)C1=O)N1CCCC(C1)C(N)=O
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)CN2C=C(Br)C=C(Cl)C2=O
OpenEye OEToolkits 3.1.0.0	C1C[C@@H](CN(C1)C(=O)CN2C=C(C=C(C2=O)Cl)Br)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)CN2C=C(Br)C=C(Cl)C2=O
OpenEye OEToolkits 3.1.0.0	C1CC(CN(C1)C(=O)CN2C=C(C=C(C2=O)Cl)Br)C(=O)N

Name:

(3S)-1-[(5-bromo-3-chloro-2-oxopyridin-1(2H)-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).