GYB

(8R)-5-(4-amino-3-bromophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide

Created:	2016-08-02
Last modified:	2016-10-25

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1 entries where GYB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	1
Bond Count	49
Aromatic Bond Count	12

2D diagram of GYB

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Chemical Component Summary
Name	(8R)-5-(4-amino-3-bromophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
Systematic Name (OpenEye OEToolkits)	(8~{R})-5-(4-azanyl-3-bromanyl-phenyl)-~{N},8-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
Formula	C₁₉ H₁₉ Br N₄ O₃
Molecular Weight	431.283
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(N3C(Cc2cc1OCOc1cc2C(=N3)c4cc(Br)c(cc4)N)C)=O
SMILES	CACTVS	3.385	CNC(=O)N1N=C(c2ccc(N)c(Br)c2)c3cc4OCOc4cc3C[CH]1C
SMILES	OpenEye OEToolkits	2.0.6	CC1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(c(c4)Br)N)OCO3
Canonical SMILES	CACTVS	3.385	CNC(=O)N1N=C(c2ccc(N)c(Br)c2)c3cc4OCOc4cc3C[C@H]1C
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H]1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(c(c4)Br)N)OCO3
InChI	InChI	1.03	InChI=1S/C19H19BrN4O3/c1-10-5-12-7-16-17(27-9-26-16)8-13(12)18(23-24(10)19(25)22-2)11-3-4-15(21)14(20)6-11/h3-4,6-8,10H,5,9,21H2,1-2H3,(H,22,25)/t10-/m1/s1
InChIKey	InChI	1.03	OZUDBWJNUXUTGY-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
PubChem	137349468

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