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Summary

Name:	N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide
Synonyms:	NBD-14208
Formula:	C18 H17 Cl F2 N4 O3 S
Formal charge:	0
Formula weight:	442.867 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[(1~{S})-2-azanyl-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1~{H}-pyrrole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(CN)c1nc(CO)c(CO)s1)c1ccc([NH]1)c1cc(F)c(Cl)c(F)c1
InChI	InChI	1.06	InChI=1S/C18H17ClF2N4O3S/c19-16-9(20)3-8(4-10(16)21)11-1-2-12(23-11)17(28)24-13(5-22)18-25-14(6-26)15(7-27)29-18/h1-4,13,23,26-27H,5-7,22H2,(H,24,28)/t13-/m0/s1
InChIKey	InChI	1.06	WFPSRMKUJDKZKQ-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	NC[C@H](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n3
SMILES	CACTVS	3.385	NC[CH](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc([nH]c1c2cc(c(c(c2)F)Cl)F)C(=O)N[C@@H](CN)c3nc(c(s3)CO)CO
SMILES	OpenEye OEToolkits	2.0.7	c1cc([nH]c1c2cc(c(c(c2)F)Cl)F)C(=O)NC(CN)c3nc(c(s3)CO)CO

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건을2024-07-10부터공개중

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