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Summary Geometry Related PDB entries

MM7

Summary

Name:	(1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol
Formula:	C13 H19 O7 P
Formal charge:	0
Formula weight:	318.26 Da
Component type:	DNA LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol
OpenEye OEToolkits	1.7.2	[(2R,3S,5R)-5-(2-methoxy-4-methyl-phenyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O
InChI	InChI	1.03	InChI=1S/C13H19O7P/c1-8-3-4-9(11(5-8)18-2)12-6-10(14)13(20-12)7-19-21(15,16)17/h3-5,10,12-14H,6-7H2,1-2H3,(H2,15,16,17)/t10-,12+,13+/m0/s1
InChIKey	InChI	1.03	IYWLAEKOIQXEIN-CYZMBNFOSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cc(C)ccc1[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
SMILES	CACTVS	3.370	COc1cc(C)ccc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1ccc(c(c1)OC)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
SMILES	OpenEye OEToolkits	1.7.2	Cc1ccc(c(c1)OC)C2CC(C(O2)COP(=O)(O)O)O

223532

PDB entries from 2024-08-07

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