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BioLiP

PDB CCD ID: V4I
Number of entries in BioLiP: 4
Chemical formula: C19 H19 N7 O3 S
InChI: InChI=1S/C19H19N7O3S/c27-16(10-12-3-1-4-13(9-12)17(28)29)22-19-25-24-18(30-19)21-14-6-8-26(11-14)15-5-2-7-20-23-15/h1-5,7,9,14H,6,8,10-11H2,(H,21,24)(H,28,29)(H,22,25,27)/t14-/m1/s1
InChIKey: HMCXTWYQJBJKRJ-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(CC(=O)Nc2sc(N[CH]3CCN(C3)c4cccnn4)nn2)c1
CACTVS 3.385OC(=O)c1cccc(CC(=O)Nc2sc(N[C@@H]3CCN(C3)c4cccnn4)nn2)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4cccnn4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)CC(=O)Nc2nnc(s2)N[C@@H]3CCN(C3)c4cccnn4
Name:3-[2-oxidanylidene-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
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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