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BioLiP

PDB CCD ID: JX2
Number of entries in BioLiP: 5
Chemical formula: C30 H33 N3 O4
InChI: InChI=1S/C30H33N3O4/c1-36-27-16-14-22(19-21(27)15-17-28(34)31-20-24-11-8-18-37-24)29-25-12-6-7-13-26(25)30(35)33(32-29)23-9-4-2-3-5-10-23/h6-8,11,14,16,18-19,23,25-26H,2-5,9-10,12-13,20H2,1H3,(H,31,34)/t25-,26+/m0/s1
InChIKey: LKXRSFQDUFXVGE-IZZNHLLZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1C#CC(=O)NCc2ccco2)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5
OpenEye OEToolkits 2.0.7COc1ccc(cc1C#CC(=O)NCc2ccco2)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5
CACTVS 3.385COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
CACTVS 3.385COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35
Name:3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide
ChEMBL: CHEMBL4464777
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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