SEQ2FUN

BioLiP

PDB CCD ID: A1MC7
Number of entries in BioLiP: 4
Chemical formula: C16 H20 N4 O S
InChI: InChI=1S/C16H20N4OS/c21-15(19-16-18-8-11-22-16)13-4-3-9-20(12-13)10-6-14-5-1-2-7-17-14/h1-2,5,7-8,11,13H,3-4,6,9-10,12H2,(H,18,19,21)/t13-/m0/s1
InChIKey: XGROXEFZQOXRDK-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)CCN2CCC[C@@H](C2)C(=O)Nc3nccs3
CACTVS 3.385O=C(Nc1sccn1)[C@H]2CCCN(CCc3ccccn3)C2
OpenEye OEToolkits 2.0.7c1ccnc(c1)CCN2CCCC(C2)C(=O)Nc3nccs3
CACTVS 3.385O=C(Nc1sccn1)[CH]2CCCN(CCc3ccccn3)C2
Name:(3~{S})-1-(2-pyridin-2-ylethyl)-~{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).