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Summary Geometry Related PDB entries

LWO

Summary

Name:	2-(1H-benzotriazol-1-yl)-N-[4-(methylamino)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
Formula:	C20 H19 N5 O S
Formal charge:	0
Formula weight:	377.463 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NC)cc1
InChI	InChI	1.06	InChI=1S/C20H19N5OS/c1-21-16-6-8-17(9-7-16)24(12-15-10-11-27-14-15)20(26)13-25-19-5-3-2-4-18(19)22-23-25/h2-11,14,21H,12-13H2,1H3
InChIKey	InChI	1.06	RMLYDSUPMGBCJP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
SMILES	CACTVS	3.385	CNc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3
SMILES	OpenEye OEToolkits	2.0.7	CNc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3

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