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Summary Geometry Related PDB entries

94D

Summary

Name:	{5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid
Formula:	C11 H15 N2 O4 P S
Formal charge:	0
Formula weight:	302.287 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid
OpenEye OEToolkits	2.0.6	[5-[2-azanyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c1c(sc(N)n1)CC(C)C)ccc(o2)P(O)(O)=O
InChI	InChI	1.03	InChI=1S/C11H15N2O4PS/c1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16/h3-4,6H,5H2,1-2H3,(H2,12,13)(H2,14,15,16)
InChIKey	InChI	1.03	XJMYIJPPDSZOPN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Cc1sc(N)nc1c2oc(cc2)[P](O)(O)=O
SMILES	CACTVS	3.385	CC(C)Cc1sc(N)nc1c2oc(cc2)[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)Cc1c(nc(s1)N)c2ccc(o2)P(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)Cc1c(nc(s1)N)c2ccc(o2)P(=O)(O)O

218500

数据于2024-04-17公开中

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