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BioLiP

PDB CCD ID: H4C
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Cl N4 S
InChI: InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3/p+1
InChIKey: VMZUTJCNQWMAGF-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCc1cc2c(s1)-[n+]3c([nH]nc3CN=C2c4ccccc4Cl)C
CACTVS 3.385CCc1sc2c(c1)C(=NCc3n[nH]c(C)[n+]23)c4ccccc4Cl
ACDLabs 12.01Clc4ccccc4C2=NCc1nnc([n+]1c3sc(cc23)CC)C
Name:4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium;
7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene
ZINC: ZINC000103544273
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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