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Summary Geometry Related PDB entries

WC4

Summary

Name:	(1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol
Formula:	C16 H19 O8 P
Formal charge:	0
Formula weight:	370.291 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol
OpenEye OEToolkits	2.0.7	[(2~{R},3~{S},4~{R})-5-(3-methoxynaphthalen-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc3c(C1C(C(C(COP(O)(=O)O)O1)O)O)cc2c(cccc2)c3
InChI	InChI	1.03	InChI=1S/C16H19O8P/c1-22-12-7-10-5-3-2-4-9(10)6-11(12)16-15(18)14(17)13(24-16)8-23-25(19,20)21/h2-7,13-18H,8H2,1H3,(H2,19,20,21)/t13-,14-,15-,16+/m1/s1
InChIKey	InChI	1.03	JKJYMBPWCSVIAM-FPCVCCKLSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ccccc2cc1[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
SMILES	CACTVS	3.385	COc1cc2ccccc2cc1[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2ccccc2cc1C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2ccccc2cc1C3C(C(C(O3)COP(=O)(O)O)O)O

221716

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