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Summary Geometry Related PDB entries

YL3

Summary

Name:	({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid
Formula:	C14 H14 N3 O3 P S
Formal charge:	0
Formula weight:	335.318 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid
OpenEye OEToolkits	1.7.6	[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)CNc1ncnc2sc(cc12)c3ccc(cc3)C
InChI	InChI	1.03	InChI=1S/C14H14N3O3PS/c1-9-2-4-10(5-3-9)12-6-11-13(17-8-21(18,19)20)15-7-16-14(11)22-12/h2-7H,8H2,1H3,(H,15,16,17)(H2,18,19,20)
InChIKey	InChI	1.03	XFTKJMGEXNVSAO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)c2sc3ncnc(NC[P](O)(O)=O)c3c2
SMILES	CACTVS	3.385	Cc1ccc(cc1)c2sc3ncnc(NC[P](O)(O)=O)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)c2cc3c(ncnc3s2)NCP(=O)(O)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)c2cc3c(ncnc3s2)NCP(=O)(O)O

223532

PDB entries from 2024-08-07

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