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BioLiP

PDB CCD ID: C9Z
Number of entries in BioLiP: 2
Chemical formula: C35 H34 F N5 O5
InChI: InChI=1S/C35H34FN5O5/c1-19(2)34-31(32(39-46-34)21-4-8-23(36)9-5-21)22-12-13-37-30(14-22)38-35(44)26-15-25(20-6-10-24(45-3)11-7-20)27-16-40-18-29(42)33(43)28(40)17-41(26)27/h4-15,19,28-29,33,42-43H,16-18H2,1-3H3,(H,37,38,44)/t28-,29+,33-/m0/s1
InChIKey: VRODZCFGQSWGFE-FBXLTAPESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2cc(n3C[C@H]4[C@H](O)[C@H](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
OpenEye OEToolkits 2.0.6CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC(=O)c4cc(c5n4C[C@H]6[C@@H]([C@@H](CN6C5)O)O)c7ccc(cc7)OC
CACTVS 3.385COc1ccc(cc1)c2cc(n3C[CH]4[CH](O)[CH](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
OpenEye OEToolkits 2.0.6CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC(=O)c4cc(c5n4CC6C(C(CN6C5)O)O)c7ccc(cc7)OC
Name:(9~{S},10~{S},11~{R})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-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).
  • 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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