BioLiP

PDB

BioLiP

PDB CCD ID:

MTW

Number of entries in BioLiP:

Chemical formula:

C19 H15 N7 O2

InChI:

InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19-

InChIKey:

PLQVWKCQWFFUFJ-NMWGTECJSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[O-][N+](=O)c4cccc(\N=C1\N=CCC(=N1)c2cc(ccc2)Cn3ncnc3)c4
OpenEye OEToolkits 1.7.5	c1cc(cc(c1)C2=N/C(=N\c3cccc(c3)[N+](=O)[O-])/N=CC2)Cn4cncn4
OpenEye OEToolkits 1.7.5	c1cc(cc(c1)C2=NC(=Nc3cccc(c3)[N+](=O)[O-])N=CC2)Cn4cncn4
CACTVS 3.385	[O-][N+](=O)c1cccc(c1)N=C2N=CCC(=N2)c3cccc(Cn4cncn4)c3

Name:

HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM

DrugBank:

DB08218

ZINC:

ZINC000103550302

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).