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Summary Geometry Related PDB entries

VV4

Summary

Name:	3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C10 H20 B N2 O5
Formal charge:	-1
Formula weight:	259.087 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{3-[(1R,5S,8R)-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl}(trihydroxido)borate(1-)
OpenEye OEToolkits	2.0.7	3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-tris(oxidanyl)boranuide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O[B-](O)(O)CCCC1C2NCCC1(NC2)C(=O)O
InChI	InChI	1.03	InChI=1S/C10H20BN2O5/c14-9(15)10-3-5-12-8(6-13-10)7(10)2-1-4-11(16,17)18/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10+/m1/s1
InChIKey	InChI	1.03	LAVGLMPTAZJTQK-WEDXCCLWSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@]12CCN[C@@H](CN1)[C@H]2CCC[B-](O)(O)O
SMILES	CACTVS	3.385	OC(=O)[C]12CCN[CH](CN1)[CH]2CCC[B-](O)(O)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[B-](CCC[C@@H]1[C@@H]2CN[C@]1(CCN2)C(=O)O)(O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	[B-](CCCC1C2CNC1(CCN2)C(=O)O)(O)(O)O

223166

PDB entries from 2024-07-31

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