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Summary Geometry Related PDB entries

GYB

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
Formula:	C19 H19 Br N4 O3
Formal charge:	0
Formula weight:	431.283 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(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
OpenEye OEToolkits	2.0.6	(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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(N3C(Cc2cc1OCOc1cc2C(=N3)c4cc(Br)c(cc4)N)C)=O
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
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)N1N=C(c2ccc(N)c(Br)c2)c3cc4OCOc4cc3C[C@H]1C
SMILES	CACTVS	3.385	CNC(=O)N1N=C(c2ccc(N)c(Br)c2)c3cc4OCOc4cc3C[CH]1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H]1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(c(c4)Br)N)OCO3
SMILES	OpenEye OEToolkits	2.0.6	CC1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(c(c4)Br)N)OCO3

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數據於2024-07-17公開中

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