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Summary Geometry Related PDB entries

HIZ

Summary

Name:	1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea
Formula:	C19 H18 Cl F N4 O2 S
Formal charge:	0
Formula weight:	420.888 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea
OpenEye OEToolkits	1.6.1	1-[4-[(1S)-1-azanyl-2-phenylmethoxy-ethyl]-1,3-thiazol-2-yl]-3-(3-chloro-4-fluoro-phenyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(Nc1nc(cs1)C(N)COCc2ccccc2)Nc3ccc(F)c(Cl)c3
SMILES_CANONICAL	CACTVS	3.352	N[C@H](COCc1ccccc1)c2csc(NC(=O)Nc3ccc(F)c(Cl)c3)n2
SMILES	CACTVS	3.352	N[CH](COCc1ccccc1)c2csc(NC(=O)Nc3ccc(F)c(Cl)c3)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc(cc1)COC[C@H](c2csc(n2)NC(=O)Nc3ccc(c(c3)Cl)F)N
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)COCC(c2csc(n2)NC(=O)Nc3ccc(c(c3)Cl)F)N
InChI	InChI	1.03	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	InChI	1.03	DUYHXVUZFOXOBB-MRXNPFEDSA-N

223532

PDB entries from 2024-08-07

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