SEQ2FUN

BioLiP

PDB CCD ID: A1BQM
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N3 O3
InChI: InChI=1S/C16H23N3O3/c1-11(2)22-14-8-4-3-7-13(14)18-16(21)19-9-5-6-12(10-19)15(17)20/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H2,17,20)(H,18,21)/t12-/m0/s1
InChIKey: LHHFKNNKVNZWBU-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)Oc1ccccc1NC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385CC(C)Oc1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O
CACTVS 3.385CC(C)Oc1ccccc1NC(=O)N2CCC[CH](C2)C(N)=O
ACDLabs 14.52O=C(Nc1ccccc1OC(C)C)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0CC(C)Oc1ccccc1NC(=O)N2CCC[C@@H](C2)C(=O)N
Name:(3S)-N~1~-{2-[(propan-2-yl)oxy]phenyl}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).