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BioLiP

PDB CCD ID: 47D
Number of entries in BioLiP: 4
Chemical formula: C14 H10 Cl N3 O4 S
InChI: InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)
InChIKey: RQWICELTTDJODO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O
ACDLabs 10.04O=C1C=CN(C(=O)N1Cc2nc3cc(Cl)ccc3s2)CC(=O)O
CACTVS 3.341OC(=O)CN1C=CC(=O)N(Cc2sc3ccc(Cl)cc3n2)C1=O
Name:{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
ChEMBL: CHEMBL159820
DrugBank: DB07093
ZINC: ZINC000001485771
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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