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BioLiP

PDB CCD ID: IKW
Number of entries in BioLiP: 2
Chemical formula: C20 H21 N5 O2 S
InChI: InChI=1S/C20H21N5O2S/c1-3-9-25(2)11-17-22-16(12-28-17)20(26)10-15(21-13-20)19-23-18(24-27-19)14-7-5-4-6-8-14/h1,4-8,12,15,21,26H,9-11,13H2,2H3/t15-,20-/m1/s1
InChIKey: YNJJQTQJDFKSCR-FOIQADDNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccccc4)O
CACTVS 3.385CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccccc4
OpenEye OEToolkits 2.0.7CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4)O
CACTVS 3.385CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4
Name:(3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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