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BioLiP

PDB CCD ID: HIZ
Number of entries in BioLiP: 1
Chemical formula: C19 H18 Cl F N4 O2 S
InChI: InChI=1S/C19H18ClFN4O2S/c20-14-8-13(6-7-15(14)21)23-18(26)25-19-24-17(11-28-19)16(22)10-27-9-12-4-2-1-3-5-12/h1-8,11,16H,9-10,22H2,(H2,23,24,25,26)/t16-/m1/s1
InChIKey: DUYHXVUZFOXOBB-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC[C@H](c2csc(n2)NC(=O)Nc3ccc(c(c3)Cl)F)N
OpenEye OEToolkits 1.7.0c1ccc(cc1)COCC(c2csc(n2)NC(=O)Nc3ccc(c(c3)Cl)F)N
CACTVS 3.352N[C@H](COCc1ccccc1)c2csc(NC(=O)Nc3ccc(F)c(Cl)c3)n2
CACTVS 3.352N[CH](COCc1ccccc1)c2csc(NC(=O)Nc3ccc(F)c(Cl)c3)n2
ACDLabs 11.02O=C(Nc1nc(cs1)C(N)COCc2ccccc2)Nc3ccc(F)c(Cl)c3
Name:1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea
ZINC: ZINC000044694831
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)(download the PDF file).
  • 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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