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Summary Geometry Related PDB entries

EZM

Summary

Name:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide
Formula:	C15 H24 N4 O5
Formal charge:	0
Formula weight:	340.375 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide
OpenEye OEToolkits	2.0.6	(2~{S})-2,6-bis(azanyl)-~{N}-[(1~{R},2~{R})-1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-yl]hexanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc([N+]([O-])=O)ccc1C(O)C(NC(C(N)CCCCN)=O)CO
InChI	InChI	1.03	InChI=1S/C15H24N4O5/c16-8-2-1-3-12(17)15(22)18-13(9-20)14(21)10-4-6-11(7-5-10)19(23)24/h4-7,12-14,20-21H,1-3,8-9,16-17H2,(H,18,22)/t12-,13+,14+/m0/s1
InChIKey	InChI	1.03	LSXOPXJWOLKWDK-BFHYXJOUSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCCC[C@H](N)C(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O
SMILES	CACTVS	3.385	NCCCC[CH](N)C(=O)N[CH](CO)[CH](O)c1ccc(cc1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1[C@H]([C@@H](CO)NC(=O)[C@H](CCCCN)N)O)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(C(CO)NC(=O)C(CCCCN)N)O)[N+](=O)[O-]

222415

PDB entries from 2024-07-10

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