English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

4TF

Summary

Name:	(1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Formula:	C12 H18 O6
Formal charge:	0
Formula weight:	258.268 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
OpenEye OEToolkits	1.9.2	(1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C1C(C(=O)O)C2OC1CC2COCCC)O
InChI	InChI	1.03	InChI=1S/C12H18O6/c1-2-3-17-5-6-4-7-8(11(13)14)9(12(15)16)10(6)18-7/h6-10H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-,7+,8+,9+,10-/m0/s1
InChIKey	InChI	1.03	KENGHAXMPKBHLS-CHHOWFRJSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCOC[C@@H]1C[C@H]2O[C@@H]1[C@@H]([C@@H]2C(O)=O)C(O)=O
SMILES	CACTVS	3.385	CCCOC[CH]1C[CH]2O[CH]1[CH]([CH]2C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCCOC[C@@H]1C[C@@H]2[C@H]([C@H]([C@H]1O2)C(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	CCCOCC1CC2C(C(C1O2)C(=O)O)C(=O)O

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon