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BioLiP Library

PDB CCD ID: 5GI
Number of entries in BioLiP: 10
Chemical formula: C22 H25 F N4 O5
InChI: InChI=1S/C22H25FN4O5/c1-13-9-19(27-32-13)22(31)26-18(10-14-4-6-16(23)7-5-14)21(30)25-17(12-28)11-15-3-2-8-24-20(15)29/h4-7,9,12,15,17-18H,2-3,8,10-11H2,1H3,(H,24,29)(H,25,30)(H,26,31)/t15-,17-,18-/m0/s1
InChIKey: WADSSBASHJFVSS-SZMVWBNQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1onc(c1)C(=O)N[CH](Cc2ccc(F)cc2)C(=O)N[CH](C[CH]3CCCNC3=O)C=O
OpenEye OEToolkits 2.0.5Cc1cc(no1)C(=O)N[C@@H](Cc2ccc(cc2)F)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=O
OpenEye OEToolkits 2.0.5Cc1cc(no1)C(=O)NC(Cc2ccc(cc2)F)C(=O)NC(CC3CCCNC3=O)C=O
CACTVS 3.385Cc1onc(c1)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=O
Name:~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
ChEMBL: CHEMBL3741228
ZINC: ZINC000653795303
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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