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Summary Geometry Related PDB entries

5KM

Summary

Name:	2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]quinoline-7-carboxylic acid
Formula:	C17 H17 N O6
Formal charge:	0
Formula weight:	331.32 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]quinoline-7-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H17NO6/c19-8-15-16(20)14(5-6-23-15)24-9-12-4-3-10-1-2-11(17(21)22)7-13(10)18-12/h1-7,14-16,19-20H,8-9H2,(H,21,22)/t14-,15-,16-/m1/s1
InChIKey	InChI	1.03	ZGVBVJVFIXTFPT-BZUAXINKSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1OC=C[C@@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H]1O
SMILES	CACTVS	3.385	OC[CH]1OC=C[CH](OCc2ccc3ccc(cc3n2)C(O)=O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc2c1ccc(n2)CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc2c1ccc(n2)COC3C=COC(C3O)CO)C(=O)O

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PDB entries from 2024-09-11

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