BioLiP

PDB

BioLiP

PDB CCD ID:

HIZ

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)COC[C@H](c2csc(n2)NC(=O)Nc3ccc(c(c3)Cl)F)N
OpenEye OEToolkits 1.7.0	c1ccc(cc1)COCC(c2csc(n2)NC(=O)Nc3ccc(c(c3)Cl)F)N
CACTVS 3.352	N[C@H](COCc1ccccc1)c2csc(NC(=O)Nc3ccc(F)c(Cl)c3)n2
CACTVS 3.352	N[CH](COCc1ccccc1)c2csc(NC(=O)Nc3ccc(F)c(Cl)c3)n2
ACDLabs 11.02	O=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, Lydia 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).