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BioLiP

PDB CCD ID: 17O
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N3 O3 S2
InChI: InChI=1S/C12H11N3O3S2/c16-3-7-2-13-10(12(17)18)5-20-11(7)9-1-8-4-19-6-15(8)14-9/h1-3,5,11,13H,4,6H2,(H,17,18)/t11-/m1/s1
InChIKey: BBUNPRSRYKGFTQ-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c2n(nc1C3C(=CNC(=CS3)C(=O)O)C=O)CSC2
CACTVS 3.370OC(=O)C1=CS[CH](C(=CN1)C=O)c2cc3CSCn3n2
ACDLabs 12.01O=C(O)C3=CSC(c1nn2c(c1)CSC2)C(=CN3)C=O
CACTVS 3.370OC(=O)C1=CS[C@H](C(=CN1)C=O)c2cc3CSCn3n2
Name:(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
ZINC: ZINC000103521504
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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