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Summary Geometry Related PDB entries

GYK

Summary

Name:	(8R)-5-(4-aminophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
Formula:	C19 H20 N4 O3
Formal charge:	0
Formula weight:	352.387 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8R)-5-(4-aminophenyl)-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-aminophenyl)-~{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	CC2Cc1cc4c(cc1C(=NN2C(=O)NC)c3ccc(cc3)N)OCO4
InChI	InChI	1.03	InChI=1S/C19H20N4O3/c1-11-7-13-8-16-17(26-10-25-16)9-15(13)18(22-23(11)19(24)21-2)12-3-5-14(20)6-4-12/h3-6,8-9,11H,7,10,20H2,1-2H3,(H,21,24)/t11-/m1/s1
InChIKey	InChI	1.03	SMGACXZFVXKEAX-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)N1N=C(c2ccc(N)cc2)c3cc4OCOc4cc3C[C@H]1C
SMILES	CACTVS	3.385	CNC(=O)N1N=C(c2ccc(N)cc2)c3cc4OCOc4cc3C[CH]1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H]1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(cc4)N)OCO3
SMILES	OpenEye OEToolkits	2.0.6	CC1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(cc4)N)OCO3

223166

数据于2024-07-31公开中

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