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Summary Geometry Related PDB entries

58D

Summary

Name:	(3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
Formula:	C18 H18 N2 O3
Formal charge:	0
Formula weight:	310.347 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
OpenEye OEToolkits	1.9.2	(3S)-3-[(4-methoxyphenyl)methyl]-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(N(C(Cc1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O
InChI	InChI	1.03	InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKey	InChI	1.03	UOYDZPKQPOLDIR-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(C[C@@H]2N(C)C(=O)c3ccccc3NC2=O)cc1
SMILES	CACTVS	3.385	COc1ccc(C[CH]2N(C)C(=O)c3ccccc3NC2=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN1[C@H](C(=O)Nc2ccccc2C1=O)Cc3ccc(cc3)OC
SMILES	OpenEye OEToolkits	1.9.2	CN1C(C(=O)Nc2ccccc2C1=O)Cc3ccc(cc3)OC

248636

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