D38

N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine

Created:	2009-02-02
Last modified:	2011-06-04

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1 entries where D38 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	2
Bond Count	64
Aromatic Bond Count	11

2D diagram of D38

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Chemical Component Summary
Name	N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine
Systematic Name (OpenEye OEToolkits)	4-[[4-[(2S)-2-[[(2S)-6-azanyl-1-hydroxy-1-oxo-hexan-2-yl]carbamoyl]-3-methyl-butyl]-1,2,3-triazol-1-yl]methyl]benzoic acid
Formula	C₂₂ H₃₁ N₅ O₅
Molecular Weight	445.512
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(O)C(NC(=O)C(C(C)C)Cc1nnn(c1)Cc2ccc(C(=O)O)cc2)CCCCN
SMILES	CACTVS	3.352	CC(C)[CH](Cc1cn(Cc2ccc(cc2)C(O)=O)nn1)C(=O)N[CH](CCCCN)C(O)=O
SMILES	OpenEye OEToolkits	1.7.0	CC(C)C(Cc1cn(nn1)Cc2ccc(cc2)C(=O)O)C(=O)NC(CCCCN)C(=O)O
Canonical SMILES	CACTVS	3.352	CC(C)[C@H](Cc1cn(Cc2ccc(cc2)C(O)=O)nn1)C(=O)N[C@@H](CCCCN)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)[C@H](Cc1cn(nn1)Cc2ccc(cc2)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H31N5O5/c1-14(2)18(20(28)24-19(22(31)32)5-3-4-10-23)11-17-13-27(26-25-17)12-15-6-8-16(9-7-15)21(29)30/h6-9,13-14,18-19H,3-5,10-12,23H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t18-,19-/m0/s1
InChIKey	InChI	1.03	ZFYKXBBWZOQIRM-OALUTQOASA-N

Related Resource References

Resource Name	Reference
PubChem	44608007

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