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Summary Geometry Related PDB entries

X8A

Summary

Name:	[(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
Formula:	C14 H30 B N2 O5
Formal charge:	-1
Formula weight:	317.209 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC)(CCN1CCCCC1)CCCC[B-](O)(O)O
InChI	InChI	1.03	InChI=1S/C14H30BN2O5/c1-16-14(13(18)19,7-3-4-9-15(20,21)22)8-12-17-10-5-2-6-11-17/h16,20-22H,2-12H2,1H3,(H,18,19)/q-1/t14-/m1/s1
InChIKey	InChI	1.03	XUSDRKPOXSYXRQ-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.370	CN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
SMILES	CACTVS	3.370	CN[C](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)NC)(O)(O)O
SMILES	OpenEye OEToolkits	1.7.6	[B-](CCCCC(CCN1CCCCC1)(C(=O)O)NC)(O)(O)O

222415

PDB entries from 2024-07-10

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