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Summary Geometry Related PDB entries

XFG

Summary

Name:	3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
Formula:	C8 H18 B N2 O5
Formal charge:	-1
Formula weight:	233.05 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{3-[(2S,3R,4R)-4-amino-2-carboxypyrrolidin-3-yl]propyl}(trihydroxy)borate(1-)
OpenEye OEToolkits	2.0.7	3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1CC(C(C1C(O)=O)CCC[B-](O)(O)O)N
InChI	InChI	1.03	InChI=1S/C8H18BN2O5/c10-6-4-11-7(8(12)13)5(6)2-1-3-9(14,15)16/h5-7,11,14-16H,1-4,10H2,(H,12,13)/q-1/t5-,6+,7+/m1/s1
InChIKey	InChI	1.03	LCXKCSYMGHLIAH-VQVTYTSYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1CN[C@@H]([C@@H]1CCC[B-](O)(O)O)C(O)=O
SMILES	CACTVS	3.385	N[CH]1CN[CH]([CH]1CCC[B-](O)(O)O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[B-](CCC[C@@H]1[C@H](CN[C@@H]1C(=O)O)N)(O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	[B-](CCCC1C(CNC1C(=O)O)N)(O)(O)O

223532

數據於2024-08-07公開中

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