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Summary Geometry Related PDB entries

X7A

Summary

Name:	[(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
Formula:	C13 H28 B N2 O5
Formal charge:	-1
Formula weight:	303.183 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)(CCN1CCCCC1)CCCC[B-](O)(O)O
InChI	InChI	1.03	InChI=1S/C13H28BN2O5/c15-13(12(17)18,6-2-3-8-14(19,20)21)7-11-16-9-4-1-5-10-16/h19-21H,1-11,15H2,(H,17,18)/q-1/t13-/m1/s1
InChIKey	InChI	1.03	SCRPJEVETAWLOZ-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
SMILES	CACTVS	3.370	N[C](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N)(O)(O)O
SMILES	OpenEye OEToolkits	1.7.6	[B-](CCCCC(CCN1CCCCC1)(C(=O)O)N)(O)(O)O

225681

PDB entries from 2024-10-02

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