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BioLiP

PDB CCD ID: FB9
Number of entries in BioLiP: 1
Chemical formula: C34 H37 N3 O5
InChI: InChI=1S/C34H37N3O5/c1-41-22-30-33(25-11-9-24(10-12-25)8-7-23-5-3-2-4-6-23)29-19-36(20-31(38)32(39)21-37(29)30)34(40)35-26-13-15-27(16-14-26)42-28-17-18-28/h2-6,9-16,28-33,38-39H,17-22H2,1H3,(H,35,40)/t29-,30+,31+,32-,33+/m0/s1
InChIKey: DJCBDEOPQMQGCA-AXJMTRDLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC[CH]1[CH]([CH]2CN(C[CH](O)[CH](O)CN12)C(=O)Nc3ccc(OC4CC4)cc3)c5ccc(cc5)C#Cc6ccccc6
OpenEye OEToolkits 2.0.7COCC1C(C2N1CC(C(CN(C2)C(=O)Nc3ccc(cc3)OC4CC4)O)O)c5ccc(cc5)C#Cc6ccccc6
OpenEye OEToolkits 2.0.7COC[C@@H]1[C@@H]([C@H]2N1C[C@@H]([C@@H](CN(C2)C(=O)Nc3ccc(cc3)OC4CC4)O)O)c5ccc(cc5)C#Cc6ccccc6
CACTVS 3.385COC[C@@H]1[C@@H]([C@@H]2CN(C[C@@H](O)[C@@H](O)CN12)C(=O)Nc3ccc(OC4CC4)cc3)c5ccc(cc5)C#Cc6ccccc6
Name:(3S,4R,8R,9R,10S)-N-(4-cyclopropyloxyphenyl)-10-(methoxymethyl)-3,4-bis(oxidanyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-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)(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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