BioLiP

PDB

BioLiP

PDB CCD ID:

A1B31

Number of entries in BioLiP:

Chemical formula:

C16 H21 Br N2 O4

InChI:

InChI=1S/C16H21BrN2O4/c1-22-13-6-11(12(17)8-14(13)23-2)7-15(20)19-5-3-4-10(9-19)16(18)21/h6,8,10H,3-5,7,9H2,1-2H3,(H2,18,21)/t10-/m0/s1

InChIKey:

ZBONZJXUIMFIHW-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1cc(c(cc1OC)Br)CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	COc1cc(Br)c(CC(=O)N2CCC[C@@H](C2)C(N)=O)cc1OC
OpenEye OEToolkits 3.1.0.0	COc1cc(c(cc1OC)Br)CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	COc1cc(Br)c(CC(=O)N2CCC[CH](C2)C(N)=O)cc1OC
ACDLabs 14.52	O=C(Cc1cc(OC)c(OC)cc1Br)N1CCCC(C1)C(N)=O

Name:

(3S)-1-[(2-bromo-4,5-dimethoxyphenyl)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).