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BioLiP

PDB CCD ID: NF6
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N5 O2 S
InChI: InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3
InChIKey: MZVBLDCRQKXSHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C3c1c2c(c(N(C)C)cc1)cccc2C(=O)N3CCNCc4nnc(s4)C
OpenEye OEToolkits 1.7.6Cc1nnc(s1)CNCCN2C(=O)c3cccc4c3c(ccc4N(C)C)C2=O
CACTVS 3.385CN(C)c1ccc2C(=O)N(CCNCc3sc(C)nn3)C(=O)c4cccc1c24
Name:6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
ChEMBL: CHEMBL4544229
ZINC: ZINC000224698099
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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