9VR

(2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid

Created:	2018-08-16
Last modified:	2019-04-17

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1 entries where 9VR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	6

2D diagram of 9VR

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Chemical Component Summary
Name	(2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
Formula	C₁₆ H₁₉ F₃ N₄ O₄
Molecular Weight	388.342
Type	PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[CH](CCCCNC(=O)OCc1ccc(cc1)C2(N=N2)C(F)(F)F)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1COC(=O)NCCCCC(C(=O)O)N)C2(N=N2)C(F)(F)F
Canonical SMILES	CACTVS	3.385	N[C@@H](CCCCNC(=O)OCc1ccc(cc1)C2(N=N2)C(F)(F)F)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1COC(=O)NCCCC[C@@H](C(=O)O)N)C2(N=N2)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C16H19F3N4O4/c17-16(18,19)15(22-23-15)11-6-4-10(5-7-11)9-27-14(26)21-8-2-1-3-12(20)13(24)25/h4-7,12H,1-3,8-9,20H2,(H,21,26)(H,24,25)/t12-/m0/s1
InChIKey	InChI	1.03	MCWCMRBMGUKPHR-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
PubChem	138753122

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