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Summary Geometry Related PDB entries

1EE

Summary

Name:	[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)
Formula:	C13 H28 B N2 O6
Formal charge:	-1
Formula weight:	319.182 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)
OpenEye OEToolkits	1.7.6	[(5R)-5-azanyl-5-carboxy-7-(4-oxidanylpiperidin-1-yl)heptyl]-tris(oxidanyl)boranuide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)(CCN1CCC(O)CC1)CCCC[B-](O)(O)O
InChI	InChI	1.03	InChI=1S/C13H28BN2O6/c15-13(12(18)19,5-1-2-7-14(20,21)22)6-10-16-8-3-11(17)4-9-16/h11,17,20-22H,1-10,15H2,(H,18,19)/q-1/t13-/m1/s1
InChIKey	InChI	1.03	BEHPULZVRPBIEQ-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@](CCCC[B-](O)(O)O)(CCN1CC[C@@H](O)CC1)C(O)=O
SMILES	CACTVS	3.370	N[C](CCCC[B-](O)(O)O)(CCN1CC[CH](O)CC1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[B-](CCCC[C@@](CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O
SMILES	OpenEye OEToolkits	1.7.6	[B-](CCCCC(CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O

222415

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