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Summary Geometry Related PDB entries

VM2

Summary

Name:	(1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol
Formula:	C13 H25 N O4
Formal charge:	0
Formula weight:	259.342 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2S,3S,4R,5R)-4-[(cyclohexylmethyl)amino]-5-(hydroxymethyl)cyclopentane-1,2,3-triol
OpenEye OEToolkits	1.9.2	(1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC2C(NCC1CCCCC1)C(C(O)C2O)CO
InChI	InChI	1.03	InChI=1S/C13H25NO4/c15-7-9-10(12(17)13(18)11(9)16)14-6-8-4-2-1-3-5-8/h8-18H,1-7H2/t9-,10+,11+,12-,13-/m0/s1
InChIKey	InChI	1.03	PETSRUBXPDOLKZ-QWQWKMKNSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCC2CCCCC2
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)[CH]1NCC2CCCCC2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C1CCC(CC1)CN[C@@H]2[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO
SMILES	OpenEye OEToolkits	1.9.2	C1CCC(CC1)CNC2C(C(C(C2O)O)O)CO

227344

PDB entries from 2024-11-13

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