SEQ2FUN

BioLiP

PDB CCD ID: A1AY2
Number of entries in BioLiP: 3
Chemical formula: C10 H12 N2 O2
InChI: InChI=1S/C10H12N2O2/c1-10(2)8-6(9(13)12-10)4-5-7(11-8)14-3/h4-5H,1-3H3,(H,12,13)
InChIKey: PZWRYLXDGPTZTO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(c2c(ccc(n2)OC)C(=O)N1)C
CACTVS 3.385COc1ccc2C(=O)NC(C)(C)c2n1
ACDLabs 12.01O=C1NC(C)(C)c2nc(ccc12)OC
Name:2-methoxy-7,7-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-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).