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BioLiP

PDB CCD ID: 0S6
Number of entries in BioLiP: 6
Chemical formula: C20 H19 Cl N4 O2 S
InChI: InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1
InChIKey: GGRCIHACOIMRKY-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C
CACTVS 3.370COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14
CACTVS 3.370COC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14
ACDLabs 12.01O=C(OC)CC3N=C(c1ccc(Cl)cc1)c4c(c(sc4n2c(nnc23)C)C)C
OpenEye OEToolkits 1.7.6Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C
Name:methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
ChEMBL: CHEMBL3769755
ZINC: ZINC000095921068
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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