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BioLiP

PDB CCD ID: XHN
Number of entries in BioLiP: 9
Chemical formula: C31 H38 F N3 O5
InChI: InChI=1S/C31H38FN3O5/c1-18-12-21(32)13-19(2)30(18)40-27-11-6-20(31(3,4)39)14-24(27)25-17-35(5)29(38)15-26(25)33-16-28(37)34-22-7-9-23(36)10-8-22/h6,11-15,17,22-23,33,36,39H,7-10,16H2,1-5H3,(H,34,37)/t22-,23-
InChIKey: AYFFWGHTVVFMSI-YHBQERECSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C=C(C(=CC1=O)NCC(=O)N[CH]2CC[CH](O)CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)NC4CCC(CC4)O)C)C(C)(C)O)C)F
CACTVS 3.385CN1C=C(C(=CC1=O)NCC(=O)N[C@@H]2CC[C@@H](O)CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
Name:2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide
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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