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BioLiP

PDB CCD ID: JT0
Number of entries in BioLiP: 4
Chemical formula: C16 H19 Cl N2 O3 S
InChI: InChI=1S/C16H19ClN2O3S/c1-21-9-3-8-19(15(20)10-17)16-18-14(11-23-16)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3
InChIKey: KZMAWJRXKGLWGS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCCN(c1nc(cs1)c2ccc(cc2)OC)C(=O)CCl
ACDLabs 12.01C(=O)(CCl)N(CCCOC)c2scc(c1ccc(cc1)OC)n2
CACTVS 3.385COCCCN(C(=O)CCl)c1scc(n1)c2ccc(OC)cc2
Name:2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
ChEMBL: CHEMBL4516422
ZINC: ZINC000012701772
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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