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BioLiP

PDB CCD ID: KNZ
Number of entries in BioLiP: 1
Chemical formula: C30 H29 F3 N2 O8
InChI: InChI=1S/C30H29F3N2O8/c31-20-6-3-9-24(27(20)33)42-15-2-1-14-41-18-11-12-19(21(32)16-18)29(38)34-22-7-4-8-23-28(22)43-25(30(39)40)17-35(23)13-5-10-26(36)37/h3-4,6-9,11-12,16,25H,1-2,5,10,13-15,17H2,(H,34,38)(H,36,37)(H,39,40)/t25-/m0/s1
InChIKey: FRDYFKGGRISGHW-VWLOTQADSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCCN1C[CH](Oc2c(NC(=O)c3ccc(OCCCCOc4cccc(F)c4F)cc3F)cccc12)C(O)=O
CACTVS 3.385OC(=O)CCCN1C[C@H](Oc2c(NC(=O)c3ccc(OCCCCOc4cccc(F)c4F)cc3F)cccc12)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)N(C[C@H](O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3F)OCCCCOc4cccc(c4F)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)N(CC(O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3F)OCCCCOc4cccc(c4F)F
Name:(2~{S})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-but yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;
ONO-2080365
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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