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Summary Geometry Related PDB entries

BRQ

Summary

Name:	{[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE
Formula:	C16 H12 Cl F N3 O S
Formal charge:	1
Formula weight:	348.802 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium
OpenEye OEToolkits	1.5.0	[4-amino-2-[(3-chlorophenyl)amino]-1,3-thiazol-3-ium-5-yl]-(4-fluorophenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(cc1)C(=O)c3sc(Nc2cc(Cl)ccc2)[nH+]c3N
SMILES_CANONICAL	CACTVS	3.341	Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c3ccc(F)cc3
SMILES	CACTVS	3.341	Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Cl)Nc2[nH+]c(c(s2)C(=O)c3ccc(cc3)F)N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Cl)Nc2[nH+]c(c(s2)C(=O)c3ccc(cc3)F)N
InChI	InChI	1.03	InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1
InChIKey	InChI	1.03	WWGPTHOMFHDEEC-UHFFFAOYSA-O

222415

數據於2024-07-10公開中

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