SEQ2FUN

BioLiP

PDB CCD ID: A1BN9
Number of entries in BioLiP: 2
Chemical formula: C16 H20 N4 O2
InChI: InChI=1S/C16H20N4O2/c1-19-10-13-11(4-2-6-14(13)18-19)8-15(21)20-7-3-5-12(9-20)16(17)22/h2,4,6,10,12H,3,5,7-9H2,1H3,(H2,17,22)/t12-/m0/s1
InChIKey: GWEIDNCYZCGNCA-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc2c(CC(=O)N3CCC[CH](C3)C(N)=O)cccc2n1
ACDLabs 14.52NC(=O)C1CCCN(C1)C(=O)Cc1cccc2nn(C)cc12
CACTVS 3.385Cn1cc2c(CC(=O)N3CCC[C@@H](C3)C(N)=O)cccc2n1
OpenEye OEToolkits 3.1.0.0Cn1cc2c(cccc2n1)CC(=O)N3CCCC(C3)C(=O)N
OpenEye OEToolkits 3.1.0.0Cn1cc2c(cccc2n1)CC(=O)N3CCC[C@@H](C3)C(=O)N
Name:(3S)-1-[(2-methyl-2H-indazol-4-yl)acetyl]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).