BioLiP

PDB

BioLiP

PDB CCD ID:

A1JPU

Number of entries in BioLiP:

Chemical formula:

C23 H25 Br N8 O4

InChI:

InChI=1S/C23H25BrN8O4/c1-12-18(30-36-29-12)21(33)26-19(13-6-4-3-5-7-13)20-25-17(27-28-20)11-32-16-10-14(24)8-9-15(16)22(34)31(2)23(32)35/h8-10,13,19H,3-7,11H2,1-2H3,(H,26,33)(H,25,27,28)/t19-/m0/s1

InChIKey:

CLWYQYJCARADES-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(non1)C(=O)NC(c2[nH]nc(n2)CN3c4cc(ccc4C(=O)N(C3=O)C)Br)C5CCCCC5
OpenEye OEToolkits 2.0.7	Cc1c(non1)C(=O)N[C@H](c2[nH]nc(n2)CN3c4cc(ccc4C(=O)N(C3=O)C)Br)C5CCCCC5
CACTVS 3.385	CN1C(=O)N(Cc2n[nH]c(n2)[CH](NC(=O)c3nonc3C)C4CCCCC4)c5cc(Br)ccc5C1=O
CACTVS 3.385	CN1C(=O)N(Cc2n[nH]c(n2)[C@@H](NC(=O)c3nonc3C)C4CCCCC4)c5cc(Br)ccc5C1=O

Name:

~{N}-[(~{S})-[3-[[7-bromanyl-3-methyl-2,4-bis(oxidanylidene)quinazolin-1-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).