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Summary Geometry Related PDB entries

L0Y

Summary

Name:	6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:	C26 H32 N2 O5
Formal charge:	0
Formula weight:	452.543 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
OpenEye OEToolkits	1.7.6	6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCC1CCCCC1)c2ccccc2CN(C)Cc4ccc3OCCOc3c4C(=O)O
InChI	InChI	1.03	InChI=1S/C26H32N2O5/c1-28(17-20-11-12-22-24(23(20)26(30)31)33-14-13-32-22)16-19-9-5-6-10-21(19)25(29)27-15-1-7-3-2-4-8-18/h5-6,9-12,18H,2-4,7-8,13-17H2,1H3,(H,27,29)(H,30,31)
InChIKey	InChI	1.03	XSHGFHPQUOIBPT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCCOc4c3C(O)=O
SMILES	CACTVS	3.385	CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCCOc4c3C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCCO4
SMILES	OpenEye OEToolkits	1.7.6	CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCCO4

224201

PDB entries from 2024-08-28

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