06E

6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl)methylamino]hexanoic acid

Created:	2021-05-28
Last modified:	2024-09-27

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1 entries where 06E is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	10

2D diagram of 06E

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Chemical Component Summary
Name	6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl)methylamino]hexanoic acid
Systematic Name (OpenEye OEToolkits)	6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl)methylamino]hexanoic acid
Formula	C₁₆ H₁₇ Br N₄ O₃ S
Molecular Weight	425.3
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)CCCCCNCC1=Nc2c(sc3cc(Br)cnc23)C(=O)N1
SMILES	OpenEye OEToolkits	2.0.7	c1c(cnc2c1sc3c2N=C(NC3=O)CNCCCCCC(=O)O)Br
Canonical SMILES	CACTVS	3.385	OC(=O)CCCCCNCC1=Nc2c(sc3cc(Br)cnc23)C(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c(cnc2c1sc3c2N=C(NC3=O)CNCCCCCC(=O)O)Br
InChI	InChI	1.03	InChI=1S/C16H17BrN4O3S/c17-9-6-10-13(19-7-9)14-15(25-10)16(24)21-11(20-14)8-18-5-3-1-2-4-12(22)23/h6-7,18H,1-5,8H2,(H,22,23)(H,20,21,24)
InChIKey	InChI	1.03	SJECIJXSSTYSID-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	156587298

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