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BioLiP

PDB CCD ID: VHE
Number of entries in BioLiP: 2
Chemical formula: C19 H23 N5 O2 S
InChI: InChI=1S/C19H23N5O2S/c1-11-8-12(2)14-9-13(11)15-10-17(24-19(20)23-15)27-7-4-16(25)21-5-3-6-22-18(14)26/h8-10H,3-7H2,1-2H3,(H,21,25)(H,22,26)(H2,20,23,24)
InChIKey: OMFBVBRFVYLRQT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(C)c2cc1C(=O)NCCCNC(=O)CCSc3cc2nc(N)n3
ACDLabs 12.01O=C3NCCCNC(=O)CCSc1nc(nc(c1)c2cc3c(cc2C)C)N
OpenEye OEToolkits 1.7.2Cc1cc(c2cc1-c3cc(nc(n3)N)SCCC(=O)NCCCNC2=O)C
Name:4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaene-10,16-dione
ChEMBL: CHEMBL1939379
ZINC: ZINC000043200420
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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