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BioLiP

PDB CCD ID: 9DB
Number of entries in BioLiP: 1
Chemical formula: C22 H25 N7 O2
InChI: InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2c3c4c(cc(cc4[nH]2)NC(=O)C(C5CCCCC5)N)C(=O)NN=C3
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2c3c4c(cc(cc4[nH]2)NC(=O)[C@@H](C5CCCCC5)N)C(=O)NN=C3
CACTVS 3.385Cn1cc(cn1)c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc5C(=O)NN=Cc2c35
CACTVS 3.385Cn1cc(cn1)c2[nH]c3cc(NC(=O)[CH](N)C4CCCCC4)cc5C(=O)NN=Cc2c35
Name:(2~{R})-2-azanyl-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide
ChEMBL: CHEMBL3990456
DrugBank: DB12611
ZINC: ZINC000100001820
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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