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Summary Geometry Related PDB entries

JPU

Summary

Name:	(5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
Formula:	C22 H26 N2 O4
Formal charge:	0
Formula weight:	382.453 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
OpenEye OEToolkits	2.0.7	(5~{R})-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5~{H}-2,3-benzodiazepine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccc(cc1OC)C1=NN=C(C)C(CC)c2cc(OC)c(cc21)OC
InChI	InChI	1.03	InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3
InChIKey	InChI	1.03	RUJBDQSFYCKFAA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
SMILES	CACTVS	3.385	CC[CH]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@@H]1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	CCC1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC

222415

건을2024-07-10부터공개중

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