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Summary Geometry Related PDB entries

3VN

Summary

Name:	(2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid
Synonyms:	bis-Lysine
Formula:	C14 H30 N4 O4
Formal charge:	0
Formula weight:	318.412 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid (non-preferred name)
OpenEye OEToolkits	1.7.6	(2R,5R)-2,5-bis(azanyl)-2,5-bis(4-azanylbutyl)hexanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)(CCC(N)(C(=O)O)CCCCN)CCCCN
InChI	InChI	1.03	InChI=1S/C14H30N4O4/c15-9-3-1-5-13(17,11(19)20)7-8-14(18,12(21)22)6-2-4-10-16/h1-10,15-18H2,(H,19,20)(H,21,22)/t13-,14-/m1/s1
InChIKey	InChI	1.03	XYUHPPVEDOOPDE-ZIAGYGMSSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCCC[C@@](N)(CC[C@](N)(CCCCN)C(O)=O)C(O)=O
SMILES	CACTVS	3.385	NCCCC[C](N)(CC[C](N)(CCCCN)C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C(CCN)C[C@@](CC[C@](CCCCN)(C(=O)O)N)(C(=O)O)N
SMILES	OpenEye OEToolkits	1.7.6	C(CCN)CC(CCC(CCCCN)(C(=O)O)N)(C(=O)O)N

222415

PDB entries from 2024-07-10

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