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Summary Geometry Related PDB entries

S0J

Summary

Name:	4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine
Formula:	C14 H19 N3 O S
Formal charge:	0
Formula weight:	277.385 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine
OpenEye OEToolkits	1.7.6	4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(c1c(n(c(c1)C)CC2OCCC2)C)csc3N
InChI	InChI	1.03	InChI=1S/C14H19N3OS/c1-9-6-12(13-8-19-14(15)16-13)10(2)17(9)7-11-4-3-5-18-11/h6,8,11H,3-5,7H2,1-2H3,(H2,15,16)/t11-/m1/s1
InChIKey	InChI	1.03	IUSOSUNODUAXAY-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(c(C)n1C[C@H]2CCCO2)c3csc(N)n3
SMILES	CACTVS	3.385	Cc1cc(c(C)n1C[CH]2CCCO2)c3csc(N)n3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(c(n1C[C@H]2CCCO2)C)c3csc(n3)N
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(n1CC2CCCO2)C)c3csc(n3)N

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