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BioLiP

PDB CCD ID: 8C3
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N5 O2 S
InChI: InChI=1S/C18H25N5O2S/c1-4-21(5-2)9-6-8-19-17(24)12-22-18(25)15-11-16-14(7-10-26-16)23(15)13(3)20-22/h7,10-11H,4-6,8-9,12H2,1-3H3,(H,19,24)
InChIKey: DRDIHUMOFDGYRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)CCCNC(=O)CN1N=C(C)n2c3ccsc3cc2C1=O
OpenEye OEToolkits 2.0.6CCN(CC)CCCNC(=O)CN1C(=O)c2cc3c(n2C(=N1)C)ccs3
Name:N-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^2,6]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide
ChEMBL: CHEMBL2141272
ZINC: ZINC000005108717
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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