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Summary Geometry Related PDB entries

Y94

Summary

Name:	2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide
Formula:	C24 H25 N3 O2
Formal charge:	0
Formula weight:	387.474 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide
OpenEye OEToolkits	2.0.7	2-methyl-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]-5-(prop-2-enylcarbamoylamino)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccc(C)c(c1)C(NC(C)c2cccc3c2cccc3)=O)NC\C=C
InChI	InChI	1.03	InChI=1S/C24H25N3O2/c1-4-14-25-24(29)27-19-13-12-16(2)22(15-19)23(28)26-17(3)20-11-7-9-18-8-5-6-10-21(18)20/h4-13,15,17H,1,14H2,2-3H3,(H,26,28)(H2,25,27,29)/t17-/m1/s1
InChIKey	InChI	1.03	UPLVMSAQDITPGI-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC(=O)c1cc(NC(=O)NCC=C)ccc1C)c2cccc3ccccc23
SMILES	CACTVS	3.385	C[CH](NC(=O)c1cc(NC(=O)NCC=C)ccc1C)c2cccc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)NC(=O)NCC=C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)NC(=O)NCC=C

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