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BioLiP

PDB CCD ID: 1L6
Number of entries in BioLiP: 4
Chemical formula: C23 H28 N6 O2
InChI: InChI=1S/C23H28N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,30H,5,12-14H2,1-4H3,(H,25,31)
InChIKey: FSYSOQAXVZSDSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC(C)(C)c1nn(CCO)c2C(=O)NCC(=Nc12)c3ccc(cc3)n4ccnc4C
OpenEye OEToolkits 1.7.6CCC(C)(C)c1c2c(n(n1)CCO)C(=O)NCC(=N2)c3ccc(cc3)n4ccnc4C
ACDLabs 12.01O=C1NCC(=Nc2c(nn(c12)CCO)C(C)(C)CC)c4ccc(n3ccnc3C)cc4
Name:1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one
ChEMBL: CHEMBL2387140
ZINC: ZINC000095921182
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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