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Summary Geometry Related PDB entries

7MJ

Summary

Name:	3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide
Formula:	C20 H19 N5 O3
Formal charge:	0
Formula weight:	377.397 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[(3~{S})-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc(cc1)Cc4nc(C(NC3C(N(c2ccccc2OC3)C)=O)=O)nn4
InChI	InChI	1.03	InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
InChIKey	InChI	1.03	LYPAFUINURXJSG-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3[nH]nc(Cc4ccccc4)n3
SMILES	CACTVS	3.385	CN1C(=O)[CH](COc2ccccc12)NC(=O)c3[nH]nc(Cc4ccccc4)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN1c2ccccc2OC[C@@H](C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4
SMILES	OpenEye OEToolkits	2.0.6	CN1c2ccccc2OCC(C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4

223532

数据于2024-08-07公开中

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