SEQ2FUN

BioLiP

PDB CCD ID: A1BOP
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N3 O3
InChI: InChI=1S/C13H17N3O3/c1-19-11-2-4-15-7-10(11)6-12(17)16-5-3-9(8-16)13(14)18/h2,4,7,9H,3,5-6,8H2,1H3,(H2,14,18)/t9-/m0/s1
InChIKey: GNWVDSWMINQMLL-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1ccncc1CC(=O)N2CCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0COc1ccncc1CC(=O)N2CC[C@@H](C2)C(=O)N
CACTVS 3.385COc1ccncc1CC(=O)N2CC[C@@H](C2)C(N)=O
ACDLabs 14.52O=C(N)C1CCN(C1)C(=O)Cc1cnccc1OC
CACTVS 3.385COc1ccncc1CC(=O)N2CC[CH](C2)C(N)=O
Name:(3S)-1-[(4-methoxypyridin-3-yl)acetyl]pyrrolidine-3-carboxamide
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).