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Summary Geometry Related PDB entries

6O3

Summary

Name:	{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid
Formula:	C14 H13 N2 O3 P S
Formal charge:	0
Formula weight:	320.303 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid
OpenEye OEToolkits	2.0.4	[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methylphosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(Cc2c1c(ncnc1)sc2c3ccc(C)cc3)(O)O
InChI	InChI	1.03	InChI=1S/C14H13N2O3PS/c1-9-2-4-10(5-3-9)13-12(7-20(17,18)19)11-6-15-8-16-14(11)21-13/h2-6,8H,7H2,1H3,(H2,17,18,19)
InChIKey	InChI	1.03	YOCFRXSVLBRCJU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)c2sc3ncncc3c2C[P](O)(O)=O
SMILES	CACTVS	3.385	Cc1ccc(cc1)c2sc3ncncc3c2C[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1ccc(cc1)c2c(c3cncnc3s2)CP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.4	Cc1ccc(cc1)c2c(c3cncnc3s2)CP(=O)(O)O

223166

数据于2024-07-31公开中

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