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BioLiP

PDB CCD ID: B7B
Number of entries in BioLiP: 4
Chemical formula: C23 H28 N6 O2
InChI: InChI=1S/C23H28N6O2/c1-28-19-13-25-23(26-15-11-9-14(10-12-15)20(24)30)27-21(19)29(16-5-2-3-6-16)18-8-4-7-17(18)22(28)31/h9-13,16-18H,2-8H2,1H3,(H2,24,30)(H,25,26,27)/t17-,18+/m0/s1
InChIKey: VJDBYVPTQWPRPA-ZWKOTPCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1c2cnc(nc2N([C@@H]3CCC[C@@H]3C1=O)C4CCCC4)Nc5ccc(cc5)C(=O)N
CACTVS 3.385CN1C(=O)[CH]2CCC[CH]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc14
CACTVS 3.385CN1C(=O)[C@H]2CCC[C@H]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc14
OpenEye OEToolkits 2.0.6CN1c2cnc(nc2N(C3CCCC3C1=O)C4CCCC4)Nc5ccc(cc5)C(=O)N
Name:4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide
ChEMBL: CHEMBL3986079
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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