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Summary Geometry Related PDB entries

69F

Summary

Name:	(4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:	C23 H22 N2 O2
Formal charge:	0
Formula weight:	358.433 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
OpenEye OEToolkits	2.0.4	(4~{R})-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4C(C)Nc3c(cccc3c1cccc(c1)OCc2ccccc2)NC4=O
InChI	InChI	1.03	InChI=1S/C23H22N2O2/c1-16-13-22(26)25-21-12-6-11-20(23(21)24-16)18-9-5-10-19(14-18)27-15-17-7-3-2-4-8-17/h2-12,14,16,24H,13,15H2,1H3,(H,25,26)/t16-/m1/s1
InChIKey	InChI	1.03	XKIQUMIGIBMUJB-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4ccccc4)c3
SMILES	CACTVS	3.385	C[CH]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4ccccc4)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4ccccc4
SMILES	OpenEye OEToolkits	2.0.4	CC1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4ccccc4

222415

数据于2024-07-10公开中

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