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Summary Geometry Related PDB entries

RJJ

Summary

Name:	(5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide
Formula:	C16 H25 N3 O
Formal charge:	0
Formula weight:	275.389 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide
OpenEye OEToolkits	2.0.6	(5~{R})-5-ethyl-1-methyl-~{N}-(phenylmethyl)-1,4-diazepane-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1)CNC(C2(CC)CCN(C)CCN2)=O
InChI	InChI	1.03	InChI=1S/C16H25N3O/c1-3-16(9-11-19(2)12-10-18-16)15(20)17-13-14-7-5-4-6-8-14/h4-8,18H,3,9-13H2,1-2H3,(H,17,20)/t16-/m1/s1
InChIKey	InChI	1.03	HCTANGJAFMIUKA-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@]1(CCN(C)CCN1)C(=O)NCc2ccccc2
SMILES	CACTVS	3.385	CC[C]1(CCN(C)CCN1)C(=O)NCc2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC[C@@]1(CCN(CCN1)C)C(=O)NCc2ccccc2
SMILES	OpenEye OEToolkits	2.0.6	CCC1(CCN(CCN1)C)C(=O)NCc2ccccc2

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PDB entries from 2024-07-10

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