SEQ2FUN

BioLiP

PDB CCD ID: A1I45
Number of entries in BioLiP: 3
Chemical formula: C17 H13 N3 O2
InChI: InChI=1S/C17H13N3O2/c21-12-8-4-7-11-14(12)15-16(18-11)19-13(20-17(15)22)9-10-5-2-1-3-6-10/h1-8,21H,9H2,(H2,18,19,20,22)
InChIKey: HYNXJMDEJSMHIV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC2=NC(=O)c3c4c(cccc4O)[nH]c3N2
CACTVS 3.385Oc1cccc2[nH]c3NC(=NC(=O)c3c12)Cc4ccccc4
Name:5-oxidanyl-2-(phenylmethyl)-1,9-dihydropyrimido[4,5-b]indol-4-one
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).