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BioLiP

PDB CCD ID: 1XO
Number of entries in BioLiP: 2
Chemical formula: C23 H21 N3 O2 S
InChI: InChI=1S/C23H21N3O2S/c27-22(13-12-17-7-2-1-3-8-17)26(15-18-9-6-14-29-18)16-21-24-20-11-5-4-10-19(20)23(28)25-21/h1-11,14H,12-13,15-16H2,(H,24,25,28)
InChIKey: SKYFUELJMZKOQQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC(=O)N(Cc2cccs2)CC3=Nc4ccccc4C(=O)N3
CACTVS 3.385O=C(CCc1ccccc1)N(CC2=Nc3ccccc3C(=O)N2)Cc4sccc4
ACDLabs 12.01O=C1c4ccccc4N=C(N1)CN(C(=O)CCc2ccccc2)Cc3sccc3
Name:N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
ChEMBL: CHEMBL2419711
ZINC: ZINC000006813882
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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