SEQ2FUN

BioLiP

PDB CCD ID: A1BPP
Number of entries in BioLiP: 2
Chemical formula: C15 H19 N5 O2
InChI: InChI=1S/C15H19N5O2/c1-19-13-6-2-5-12(11(13)8-17-19)18-15(22)20-7-3-4-10(9-20)14(16)21/h2,5-6,8,10H,3-4,7,9H2,1H3,(H2,16,21)(H,18,22)/t10-/m0/s1
InChIKey: ZWLQWOFMLDHIDB-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ncc2c(NC(=O)N3CCC[C@@H](C3)C(N)=O)cccc12
ACDLabs 14.52NC(=O)C1CCCN(C1)C(=O)Nc1cccc2c1cnn2C
OpenEye OEToolkits 3.1.0.0Cn1c2cccc(c2cn1)NC(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385Cn1ncc2c(NC(=O)N3CCC[CH](C3)C(N)=O)cccc12
OpenEye OEToolkits 3.1.0.0Cn1c2cccc(c2cn1)NC(=O)N3CCC[C@@H](C3)C(=O)N
Name:(3S)-N~1~-(1-methyl-1H-indazol-4-yl)piperidine-1,3-dicarboxamide
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).