SEQ2FUN

BioLiP

PDB CCD ID: A1BRD
Number of entries in BioLiP: 1
Chemical formula: C16 H21 N3 O3
InChI: InChI=1S/C16H21N3O3/c1-22-13-7-5-10-4-6-12(14(10)18-13)16(21)19-8-2-3-11(9-19)15(17)20/h5,7,11-12H,2-4,6,8-9H2,1H3,(H2,17,20)/t11-,12+/m0/s1
InChIKey: ZDYXIBCIXYHKOA-NWDGAFQWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1ccc2c(n1)C(CC2)C(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385COc1ccc2CC[C@H](C(=O)N3CCC[C@@H](C3)C(N)=O)c2n1
ACDLabs 14.52O=C(C1CCc2ccc(OC)nc21)N1CCCC(C1)C(N)=O
CACTVS 3.385COc1ccc2CC[CH](C(=O)N3CCC[CH](C3)C(N)=O)c2n1
OpenEye OEToolkits 3.1.0.0COc1ccc2c(n1)[C@H](CC2)C(=O)N3CCC[C@@H](C3)C(=O)N
Name:(3S)-1-[(7R)-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]piperidine-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).