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BioLiP

PDB CCD ID: FYL
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N4 O5
InChI: InChI=1S/C21H24N4O5/c1-15(28)20-23-8-9-25(20)11-17-10-19(30-24-17)7-4-16-2-5-18(6-3-16)29-14-21(22,12-26)13-27/h2-3,5-6,8-10,15,26-28H,11-14,22H2,1H3/t15-/m0/s1
InChIKey: DKGUWMFQYQOPSO-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)OCC(CO)(CO)N)O
OpenEye OEToolkits 2.0.7C[C@@H](c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)OCC(CO)(CO)N)O
CACTVS 3.385C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3
CACTVS 3.385C[C@H](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3
Name:2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
ChEMBL: CHEMBL4747965
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)(download the PDF file).
  • 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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