SEQ2FUN

BioLiP

PDB CCD ID: A1B59
Number of entries in BioLiP: 1
Chemical formula: C18 H24 N2 O2 S
InChI: InChI=1S/C18H24N2O2S/c1-23-16-7-6-13(12-4-5-12)9-15(16)10-17(21)20-8-2-3-14(11-20)18(19)22/h6-7,9,12,14H,2-5,8,10-11H2,1H3,(H2,19,22)/t14-/m0/s1
InChIKey: WSXXVKQJHSXXCS-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CSc1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(=O)N)C3CC3
CACTVS 3.385CSc1ccc(cc1CC(=O)N2CCC[CH](C2)C(N)=O)C3CC3
CACTVS 3.385CSc1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(N)=O)C3CC3
ACDLabs 14.52O=C(Cc1cc(ccc1SC)C1CC1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0CSc1ccc(cc1CC(=O)N2CCCC(C2)C(=O)N)C3CC3
Name:(3S)-1-{[5-cyclopropyl-2-(methylsulfanyl)phenyl]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).