3V6

Bactobolin A

Created:	2014-11-11
Last modified:	2015-01-21

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1 entries where 3V6 is found as a standalone ligand

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

2D diagram of 3V6

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Chemical Component Summary
Name	Bactobolin A
Systematic Name (OpenEye OEToolkits)	(2S)-N-[(3S,4R,4aR,5S,6R)-3-[bis(chloranyl)methyl]-3,6-dimethyl-5,8-bis(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-azanyl-propanamide
Formula	C₁₅ H₂₂ Cl₂ N₂ O₅
Molecular Weight	381.252
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ClC(Cl)C2(OC(=O)C1=C(O)CC(C(O)C1C2NC(=O)C(N)C)C)C
SMILES	CACTVS	3.385	C[CH](N)C(=O)N[CH]1[CH]2[CH](O)[CH](C)CC(=C2C(=O)O[C]1(C)C(Cl)Cl)O
SMILES	OpenEye OEToolkits	1.9.2	CC1CC(=C2C(C1O)C(C(OC2=O)(C)C(Cl)Cl)NC(=O)C(C)N)O
Canonical SMILES	CACTVS	3.385	C[C@H](N)C(=O)N[C@@H]1[C@@H]2[C@@H](O)[C@H](C)CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@@H]1CC(=C2[C@@H]([C@H]1O)[C@H]([C@@](OC2=O)(C)C(Cl)Cl)NC(=O)[C@H](C)N)O
InChI	InChI	1.03	InChI=1S/C15H22Cl2N2O5/c1-5-4-7(20)8-9(10(5)21)11(19-12(22)6(2)18)15(3,14(16)17)24-13(8)23/h5-6,9-11,14,20-21H,4,18H2,1-3H3,(H,19,22)/t5-,6+,9+,10+,11-,15+/m1/s1
InChIKey	InChI	1.03	RREHSYIRMHYJHY-RQGKCFPDSA-N

Related Resource References

Resource Name	Reference
PubChem	86580389

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