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BioLiP

PDB CCD ID: IKN
Number of entries in BioLiP: 2
Chemical formula: C20 H22 N6 O2 S
InChI: InChI=1S/C20H22N6O2S/c1-3-8-26(2)10-17-23-16(11-29-17)20(27)9-15(22-12-20)19-24-18(25-28-19)13-6-4-5-7-14(13)21/h1,4-7,11,15,22,27H,8-10,12,21H2,2H3/t15-,20-/m1/s1
InChIKey: KFCHSFALIDSDNT-FOIQADDNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4N
OpenEye OEToolkits 2.0.7CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4N)O
OpenEye OEToolkits 2.0.7CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccccc4N)O
CACTVS 3.385CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccccc4N
Name:(3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-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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