SEQ2FUN

BioLiP

PDB CCD ID: A1B55
Number of entries in BioLiP: 2
Chemical formula: C17 H25 N3 O3 S
InChI: InChI=1S/C17H25N3O3S/c1-3-10-24-14-8-4-7-13(23-2)15(14)19-17(22)20-9-5-6-12(11-20)16(18)21/h4,7-8,12H,3,5-6,9-11H2,1-2H3,(H2,18,21)(H,19,22)/t12-/m0/s1
InChIKey: HVGDXHLIMOIPFU-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(Nc1c(OC)cccc1SCCC)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0CCCSc1cccc(c1NC(=O)N2CCCC(C2)C(=O)N)OC
OpenEye OEToolkits 3.1.0.0CCCSc1cccc(c1NC(=O)N2CCC[C@@H](C2)C(=O)N)OC
CACTVS 3.385CCCSc1cccc(OC)c1NC(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385CCCSc1cccc(OC)c1NC(=O)N2CCC[C@@H](C2)C(N)=O
Name:(3S)-N~1~-[2-methoxy-6-(propylsulfanyl)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).