English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

68Y

Summary

Name:	(4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:	C18 H20 N2 O2
Formal charge:	0
Formula weight:	296.364 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
OpenEye OEToolkits	2.0.4	(4~{R})-4-methyl-7-[(1~{R})-1-phenylethoxy]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c1c(NC(CC(N1)C)=O)ccc2OC(C)c3ccccc3
InChI	InChI	1.03	InChI=1S/C18H20N2O2/c1-12-10-18(21)20-16-9-8-15(11-17(16)19-12)22-13(2)14-6-4-3-5-7-14/h3-9,11-13,19H,10H2,1-2H3,(H,20,21)/t12-,13-/m1/s1
InChIKey	InChI	1.03	ORPRVEZBBPKRRY-CHWSQXEVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CC(=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2N1
SMILES	CACTVS	3.385	C[CH]1CC(=O)Nc2ccc(O[CH](C)c3ccccc3)cc2N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C[C@@H]1CC(=O)Nc2ccc(cc2N1)O[C@H](C)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.4	CC1CC(=O)Nc2ccc(cc2N1)OC(C)c3ccccc3

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon