O2W

methyl ({[(3aR,4R,7R,7aR)-2-(4-aminophenyl)-1,3-dioxooctahydro-4H-4,7-ethanoisoindol-4-yl]carbamoyl}oxy)acetate

Created:	2010-10-28
Last modified:	2011-06-04

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1 entries where O2W is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	2
Bond Count	55
Aromatic Bond Count	6

2D diagram of O2W

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Chemical Component Summary
Name	methyl ({[(3aR,4R,7R,7aR)-2-(4-aminophenyl)-1,3-dioxooctahydro-4H-4,7-ethanoisoindol-4-yl]carbamoyl}oxy)acetate
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₀ H₂₃ N₃ O₆
Molecular Weight	401.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)COC(=O)NC24CCC(C1C(=O)N(C(=O)C12)c3ccc(N)cc3)CC4
SMILES	CACTVS	3.370	COC(=O)COC(=O)NC12CCC(CC1)[CH]3[CH]2C(=O)N(C3=O)c4ccc(N)cc4
SMILES	OpenEye OEToolkits	1.7.0	COC(=O)COC(=O)NC12CCC(CC1)C3C2C(=O)N(C3=O)c4ccc(cc4)N
Canonical SMILES	CACTVS	3.370	COC(=O)COC(=O)NC12CCC(CC1)[C@@H]3[C@H]2C(=O)N(C3=O)c4ccc(N)cc4
Canonical SMILES	OpenEye OEToolkits	1.7.0	COC(=O)COC(=O)NC12CCC(CC1)[C@@H]3[C@H]2C(=O)N(C3=O)c4ccc(cc4)N
InChI	InChI	1.03	InChI=1S/C20H23N3O6/c1-28-14(24)10-29-19(27)22-20-8-6-11(7-9-20)15-16(20)18(26)23(17(15)25)13-4-2-12(21)3-5-13/h2-5,11,15-16H,6-10,21H2,1H3,(H,22,27)/t11-,15-,16+,20-/m1/s1
InChIKey	InChI	1.03	PWUNEFYJETTWLK-KCQBUTHOSA-N

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