BioLiP

PDB

BioLiP

PDB CCD ID:

R7X

Number of entries in BioLiP:

Chemical formula:

C20 H20 Br N3 O3

InChI:

InChI=1S/C20H20BrN3O3/c1-13(25)15-6-2-5-14(11-15)12-19(26)24-10-4-7-16(24)20(27)23-18-9-3-8-17(21)22-18/h2-3,5-6,8-9,11,16H,4,7,10,12H2,1H3,(H,22,23,27)/t16-/m0/s1

InChIKey:

QSBZTVCVCZZWLK-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)c1cccc(c1)CC(=O)N2CCC[C@H]2C(=O)Nc3cccc(n3)Br
OpenEye OEToolkits 2.0.7	CC(=O)c1cccc(c1)CC(=O)N2CCCC2C(=O)Nc3cccc(n3)Br
CACTVS 3.385	CC(=O)c1cccc(CC(=O)N2CCC[CH]2C(=O)Nc3cccc(Br)n3)c1
CACTVS 3.385	CC(=O)c1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc3cccc(Br)n3)c1
ACDLabs 12.01	O=C(Nc1cccc(Br)n1)C1CCCN1C(=O)Cc1cccc(c1)C(C)=O

Name:

1-[(3-acetylphenyl)acetyl]-N-(6-bromopyridin-2-yl)-L-prolinamide

ChEMBL:

CHEMBL5218908

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).