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BioLiP

PDB CCD ID: 3C7
Number of entries in BioLiP: 11
Chemical formula: C7 H11 N O2 S3
InChI: InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1
InChIKey: ZTWVMVSSSBGFHH-JKUQZMGJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1C(N2C(S1)CSC2CS)C(=O)O
OpenEye OEToolkits 1.9.2C1[C@H](N2[C@@H](S1)CS[C@@H]2CS)C(=O)O
CACTVS 3.385OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12
ACDLabs 12.01O=C(O)C1N2C(SCC2SC1)CS
CACTVS 3.385OC(=O)[CH]1CS[CH]2CS[CH](CS)N12
Name:(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
ChEMBL: CHEMBL4639950
ZINC: ZINC000098208425
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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