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Summary Geometry Related PDB entries

4AR

Summary

Name:	amino({(4S)-4-amino-6-[(2,6-dimethylbenzoyl)oxy]-5-oxohexyl}amino)methaniminium
Formula:	C16 H25 N4 O3
Formal charge:	1
Formula weight:	321.395 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	amino({(4S)-4-amino-6-[(2,6-dimethylbenzoyl)oxy]-5-oxohexyl}amino)methaniminium
OpenEye OEToolkits	1.7.6	[azanyl-[[(4S)-4-azanyl-6-(2,6-dimethylphenyl)carbonyloxy-5-oxidanylidene-hexyl]amino]methylidene]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC(=O)C(N)CCCNC(=[NH2+])\N)c1c(cccc1C)C
InChI	InChI	1.03	InChI=1S/C16H24N4O3/c1-10-5-3-6-11(2)14(10)15(22)23-9-13(21)12(17)7-4-8-20-16(18)19/h3,5-6,12H,4,7-9,17H2,1-2H3,(H4,18,19,20)/p+1/t12-/m0/s1
InChIKey	InChI	1.03	KMOPGYJBSQTHQA-LBPRGKRZSA-O
SMILES_CANONICAL	CACTVS	3.370	Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CCCNC(N)=[NH2+]
SMILES	CACTVS	3.370	Cc1cccc(C)c1C(=O)OCC(=O)[CH](N)CCCNC(N)=[NH2+]
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cccc(c1C(=O)OCC(=O)[C@H](CCCNC(=[NH2+])N)N)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1C(=O)OCC(=O)C(CCCNC(=[NH2+])N)N)C

222415

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