SEQ2FUN

BioLiP

PDB CCD ID: A1BOF
Number of entries in BioLiP: 2
Chemical formula: C17 H20 N4 O2
InChI: InChI=1S/C17H20N4O2/c18-16(22)14-8-4-10-20(12-14)17(23)15(21-11-5-9-19-21)13-6-2-1-3-7-13/h1-3,5-7,9,11,14-15H,4,8,10,12H2,(H2,18,22)/t14-,15-/m0/s1
InChIKey: QFDXKCWZNOGADA-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(C(=O)N2CCCC(C2)C(=O)N)n3cccn3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)[C@@H](C(=O)N2CCC[C@@H](C2)C(=O)N)n3cccn3
ACDLabs 14.52O=C(C(c1ccccc1)n1cccn1)N1CCCC(C1)C(N)=O
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](n2cccn2)c3ccccc3
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)[CH](n2cccn2)c3ccccc3
Name:(3S)-1-[(2S)-2-phenyl-2-(1H-pyrazol-1-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).