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BioLiP

PDB CCD ID: QBR
Number of entries in BioLiP: 2
Chemical formula: C30 H30 F N3 O3
InChI: InChI=1S/C30H30FN3O3/c1-30(2,3)23-11-13-25(14-12-23)34(29(36)26-10-6-18-37-26)27(22-8-5-16-32-20-22)28(35)33-17-15-21-7-4-9-24(31)19-21/h4-14,16,18-20,27H,15,17H2,1-3H3,(H,33,35)/t27-/m1/s1
InChIKey: WPJAOHFPXGCVSV-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NCCc3cccc(c3)F)C(=O)c4ccco4
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NCCc3cccc(c3)F)C(=O)c4ccco4
CACTVS 3.385CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NCCc2cccc(F)c2)c3cccnc3)C(=O)c4occc4
CACTVS 3.385CC(C)(C)c1ccc(cc1)N([CH](C(=O)NCCc2cccc(F)c2)c3cccnc3)C(=O)c4occc4
ACDLabs 12.01O=C(N(C(c1cccnc1)C(=O)NCCc1cccc(F)c1)c1ccc(cc1)C(C)(C)C)c1ccco1
Name:N-(4-tert-butylphenyl)-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
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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