SEQ2FUN

BioLiP

PDB CCD ID: A1BJ7
Number of entries in BioLiP: 1
Chemical formula: C15 H15 N5 O S
InChI: InChI=1S/C15H15N5OS/c16-8-11-3-4-13(18-9-11)20-6-1-2-12(10-20)14(21)19-15-17-5-7-22-15/h3-5,7,9,12H,1-2,6,10H2,(H,17,19,21)/t12-/m1/s1
InChIKey: KYBSSKSLTPOZCU-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1sccn1)[C@@H]2CCCN(C2)c3ccc(cn3)C#N
OpenEye OEToolkits 3.1.0.0c1cc(ncc1C#N)N2CCC[C@H](C2)C(=O)Nc3nccs3
CACTVS 3.385O=C(Nc1sccn1)[CH]2CCCN(C2)c3ccc(cn3)C#N
OpenEye OEToolkits 3.1.0.0c1cc(ncc1C#N)N2CCCC(C2)C(=O)Nc3nccs3
ACDLabs 14.52O=C(Nc1nccs1)C1CCCN(C1)c1ccc(C#N)cn1
Name:(3R)-1-(5-cyanopyridin-2-yl)-N-(1,3-thiazol-2-yl)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).