59E

methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

Created:	2015-08-27
Last modified:	2015-11-11

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2 entries where 59E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	21

2D diagram of 59E

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Chemical Component Summary
Name	methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
Systematic Name (OpenEye OEToolkits)	methyl 2-[(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoate
Formula	C₂₃ H₂₁ N₅ O₃
Molecular Weight	415.445
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC(CC3c1n(c(nn1)C)c2ccc(OC)cc2C(=N3)c4cccc5c4ccn5)=O
SMILES	CACTVS	3.385	COC(=O)C[CH]1N=C(c2cccc3[nH]ccc23)c4cc(OC)ccc4n5c(C)nnc15
SMILES	OpenEye OEToolkits	1.9.2	Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)OC)c4cccc5c4cc[nH]5)OC
Canonical SMILES	CACTVS	3.385	COC(=O)C[C@@H]1N=C(c2cccc3[nH]ccc23)c4cc(OC)ccc4n5c(C)nnc15
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)OC)c4cccc5c4cc[nH]5)OC
InChI	InChI	1.03	InChI=1S/C23H21N5O3/c1-13-26-27-23-19(12-21(29)31-3)25-22(16-5-4-6-18-15(16)9-10-24-18)17-11-14(30-2)7-8-20(17)28(13)23/h4-11,19,24H,12H2,1-3H3/t19-/m0/s1
InChIKey	InChI	1.03	RARZHTSXOQRRPR-IBGZPJMESA-N

Related Resource References

Resource Name	Reference
PubChem	137348326

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