SEQ2FUN

BioLiP

PDB CCD ID: A1B2P
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N3 O2 S
InChI: InChI=1S/C14H19N3O2S/c1-20-12-8-16-5-4-10(12)7-13(18)17-6-2-3-11(9-17)14(15)19/h4-5,8,11H,2-3,6-7,9H2,1H3,(H2,15,19)/t11-/m0/s1
InChIKey: AOKSKQYDEIWOHX-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1cnccc1CC(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0CSc1cnccc1CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385CSc1cnccc1CC(=O)N2CCC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0CSc1cnccc1CC(=O)N2CCCC(C2)C(=O)N
ACDLabs 14.52O=C(Cc1ccncc1SC)N1CCCC(C1)C(N)=O
Name:(3S)-1-{[3-(methylsulfanyl)pyridin-4-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).