SEQ2FUN

BioLiP

PDB CCD ID: A1B54
Number of entries in BioLiP: 2
Chemical formula: C17 H25 N3 O3 S
InChI: InChI=1S/C17H25N3O3S/c1-11(2)24-14-8-4-7-13(23-3)15(14)19-17(22)20-9-5-6-12(10-20)16(18)21/h4,7-8,11-12H,5-6,9-10H2,1-3H3,(H2,18,21)(H,19,22)/t12-/m0/s1
InChIKey: OFDCWASTDCXECL-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(SC(C)C)c1NC(=O)N2CCC[CH](C2)C(N)=O
ACDLabs 14.52O=C(Nc1c(OC)cccc1SC(C)C)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0CC(C)Sc1cccc(c1NC(=O)N2CCCC(C2)C(=O)N)OC
CACTVS 3.385COc1cccc(SC(C)C)c1NC(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0CC(C)Sc1cccc(c1NC(=O)N2CCC[C@@H](C2)C(=O)N)OC
Name:(3S)-N~1~-{2-methoxy-6-[(propan-2-yl)sulfanyl]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).