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BioLiP

PDB CCD ID: FMD
Number of entries in BioLiP: 1
Chemical formula: C20 H20 F N3 O4
InChI: InChI=1S/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/m1/s1
InChIKey: RAKYKJWUUUKCCW-MPLBGYFPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc[nH]c1/C=C/2C(=O)Nc3ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c/23
OpenEye OEToolkits 1.5.0C[C@H]([C@@H]([C@@H](C#Cc1c(ccc2c1/C(=C/c3c(cc[nH]3)OC)/C(=O)N2)F)O)N)O
CACTVS 3.341COc1cc[nH]c1C=C2C(=O)Nc3ccc(F)c(C#C[CH](O)[CH](N)[CH](C)O)c23
ACDLabs 10.04Fc1c(C#CC(O)C(N)C(O)C)c\2c(cc1)NC(=O)C/2=C/c3c(OC)ccn3
OpenEye OEToolkits 1.5.0CC(C(C(C#Cc1c(ccc2c1C(=Cc3c(cc[nH]3)OC)C(=O)N2)F)O)N)O
Name:4-((3R,4S,5R)-4-AMINO-3,5-DIHYDROXY-HEX-1-YNYL)-5-FLUORO-3-[1-(3-METHOXY-1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE
ChEMBL: CHEMBL354634
DrugBank: DB03737
ZINC: ZINC000014947116
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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