BioLiP

PDB

BioLiP

PDB CCD ID:

A1JPQ

Number of entries in BioLiP:

Chemical formula:

C21 H27 Br N8 O2

InChI:

InChI=1S/C21H27BrN8O2/c1-12-18(29-32-28-12)21(31)25-19(14-5-3-2-4-6-14)20-24-16(26-27-20)9-13-7-8-17-23-10-15(22)30(17)11-13/h10,13-14,19H,2-9,11H2,1H3,(H,25,31)(H,24,26,27)/t13-,19+/m1/s1

InChIKey:

QIVXRFMQXXJDLC-YJYMSZOUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nonc1C(=O)N[C@@H](C2CCCCC2)c3[nH]nc(C[C@H]4CCc5ncc(Br)n5C4)n3
OpenEye OEToolkits 2.0.7	Cc1c(non1)C(=O)N[C@H](c2[nH]nc(n2)C[C@H]3CCc4ncc(n4C3)Br)C5CCCCC5
OpenEye OEToolkits 2.0.7	Cc1c(non1)C(=O)NC(c2[nH]nc(n2)CC3CCc4ncc(n4C3)Br)C5CCCCC5
CACTVS 3.385	Cc1nonc1C(=O)N[CH](C2CCCCC2)c3[nH]nc(C[CH]4CCc5ncc(Br)n5C4)n3

Name:

~{N}-[(~{S})-[3-[[(6~{R})-3-bromanyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]-1~{H}-1,2,4-triazol-5-yl]-cyclohexyl-methyl]-4-methyl-1,2,5-oxadiazole-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).