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Summary Geometry Related PDB entries

O6A

Summary

Name:	N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
Formula:	C19 H24 N4 O4 S
Formal charge:	0
Formula weight:	404.483 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[1-[4-(aminomethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(CCN(S(c1ccc(CN)cc1)(=O)=O)CC2)NC(=O)c3cc(on3)C4CC4
InChI	InChI	1.03	InChI=1S/C19H24N4O4S/c20-12-13-1-5-16(6-2-13)28(25,26)23-9-7-15(8-10-23)21-19(24)17-11-18(27-22-17)14-3-4-14/h1-2,5-6,11,14-15H,3-4,7-10,12,20H2,(H,21,24)
InChIKey	InChI	1.03	VYWACYQGNDEUMV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)NC(=O)c3cc(on3)C4CC4
SMILES	CACTVS	3.385	NCc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)NC(=O)c3cc(on3)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN)S(=O)(=O)N2CCC(CC2)NC(=O)c3cc(on3)C4CC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN)S(=O)(=O)N2CCC(CC2)NC(=O)c3cc(on3)C4CC4

218500

数据于2024-04-17公开中

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