SEQ2FUN

BioLiP

PDB CCD ID: A1B4J
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N3 O2 S
InChI: InChI=1S/C14H19N3O2S/c1-20-14-10(4-2-6-16-14)8-12(18)17-7-3-5-11(9-17)13(15)19/h2,4,6,11H,3,5,7-9H2,1H3,(H2,15,19)/t11-/m0/s1
InChIKey: OEHCNOCXCMBJIE-NSHDSACASA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(Cc1cccnc1SC)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0CSc1c(cccn1)CC(=O)N2CCC[C@@H](C2)C(=O)N
OpenEye OEToolkits 3.1.0.0CSc1c(cccn1)CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385CSc1ncccc1CC(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385CSc1ncccc1CC(=O)N2CCC[C@@H](C2)C(N)=O
Name:(3S)-1-{[2-(methylsulfanyl)pyridin-3-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).