BioLiP

PDB

BioLiP

PDB CCD ID:

MOJ

Number of entries in BioLiP:

Chemical formula:

C20 H18 F N5 O

InChI:

InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1

InChIKey:

KYIXUSLGFINPTC-WVFAEZDRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c\2c(nc(n1)N)C[C@@H](C/C2=N\O)c3ccc(cc3c4cccnc4)F
CACTVS 3.341	Cc1nc(N)nc2C[CH](CC(=NO)c12)c3ccc(F)cc3c4cccnc4
OpenEye OEToolkits 1.5.0	Cc1c2c(nc(n1)N)CC(CC2=NO)c3ccc(cc3c4cccnc4)F
ACDLabs 10.04	Fc2ccc(c(c1cccnc1)c2)C3Cc4nc(nc(c4\C(=N\O)C3)C)N
CACTVS 3.341	Cc1nc(N)nc2C[C@@H](C\C(=N/O)c12)c3ccc(F)cc3c4cccnc4

Name:

(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime

ChEMBL:

CHEMBL1234416

DrugBank:

DB08197

ZINC:

ZINC000039795246

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).