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BioLiP

PDB CCD ID: 40K
Number of entries in BioLiP: 2
Chemical formula: C16 H11 Cl N4 O2 S2
InChI: InChI=1S/C16H11ClN4O2S2/c17-10-5-3-9(4-6-10)14-12(8-13(22)23)25-16-19-18-15(21(16)20-14)11-2-1-7-24-11/h1-7,12H,8H2,(H,22,23)/t12-/m0/s1
InChIKey: PIDZXRXAOSMZRQ-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C[C@@H]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)c4sccc4
OpenEye OEToolkits 1.9.2c1cc(sc1)c2nnc3n2N=C(C(S3)CC(=O)O)c4ccc(cc4)Cl
OpenEye OEToolkits 1.9.2c1cc(sc1)c2nnc3n2N=C([C@@H](S3)CC(=O)O)c4ccc(cc4)Cl
ACDLabs 12.01Clc4ccc(C1=Nn2c(nnc2SC1CC(=O)O)c3sccc3)cc4
CACTVS 3.385OC(=O)C[CH]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)c4sccc4
Name:[(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
ZINC: ZINC000008391836
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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