SEQ2FUN

BioLiP

PDB CCD ID: A1B74
Number of entries in BioLiP: 4
Chemical formula: C21 H25 N5 O3 S
InChI: InChI=1S/C21H25N5O3S/c1-3-29-25-21(28)26-10-4-5-17(12-26)19(27)23-14(2)20-24-18(13-30-20)16-8-6-15(11-22)7-9-16/h6-9,13-14,17H,3-5,10,12H2,1-2H3,(H,23,27)(H,25,28)/t14-,17-/m0/s1
InChIKey: CCKOXWKPISJJFP-YOEHRIQHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCONC(=O)N1CCC[C@@H](C1)C(=O)N[C@@H](C)c2nc(cs2)c3ccc(cc3)C#N
ACDLabs 14.52O=C(NC(C)c1nc(cs1)c1ccc(C#N)cc1)C1CCCN(C1)C(=O)NOCC
CACTVS 3.385CCONC(=O)N1CCC[C@@H](C1)C(=O)N[C@@H](C)c2scc(n2)c3ccc(cc3)C#N
OpenEye OEToolkits 3.1.0.0CCONC(=O)N1CCCC(C1)C(=O)NC(C)c2nc(cs2)c3ccc(cc3)C#N
CACTVS 3.385CCONC(=O)N1CCC[CH](C1)C(=O)N[CH](C)c2scc(n2)c3ccc(cc3)C#N
Name:(3S)-N~3~-{(1S)-1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]ethyl}-N~1~-ethoxypiperidine-1,3-dicarboxamide
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).