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Summary Geometry Related PDB entries

OGF

Summary

Name:	2-(1H-benzotriazol-1-yl)-N-[4-(methylcarbamamido)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
Formula:	C21 H20 N6 O2 S
Formal charge:	0
Formula weight:	420.488 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(1H-benzotriazol-1-yl)-N-[4-(methylcarbamamido)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
OpenEye OEToolkits	2.0.7	2-(benzotriazol-1-yl)-~{N}-[4-(methylcarbamoylamino)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NC(=O)NC)cc1
InChI	InChI	1.06	InChI=1S/C21H20N6O2S/c1-22-21(29)23-16-6-8-17(9-7-16)26(12-15-10-11-30-14-15)20(28)13-27-19-5-3-2-4-18(19)24-25-27/h2-11,14H,12-13H2,1H3,(H2,22,23,29)
InChIKey	InChI	1.06	VEPQAUCCEYXBOH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
SMILES	CACTVS	3.385	CNC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3

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