SEQ2FUN

BioLiP

PDB CCD ID: 7Z9
Number of entries in BioLiP: 2
Chemical formula: C14 H12 N4 O S
InChI: InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)
InChIKey: XHWRWCSCBDLOLM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1Sc3ccncc3)C(=O)NC(=N2)N
Name:2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;
Nolatrexed;
2-Amino-6-methyl-5-(4-pyridylthio)-1H-quinazolin-4-one
ChEMBL: CHEMBL320775
DrugBank: DB12912
ZINC: ZINC000000008107
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).