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Summary Geometry Related PDB entries

N44

Summary

Name:	5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate
Formula:	C27 H25 N2 O5
Formal charge:	-1
Formula weight:	457.498 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate
OpenEye OEToolkits	1.7.2	5-[[[2-[(phenylmethyl)carbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H26N2O5/c1-2-14-29(17-21-12-13-23-25(34-18-33-23)24(21)27(31)32)16-20-10-6-7-11-22(20)26(30)28-15-19-8-4-3-5-9-19/h2-13H,1,14-18H2,(H,28,30)(H,31,32)/p-1
InChIKey	InChI	1.03	GNIJPYFYNUUVOY-UHFFFAOYSA-M
SMILES	ACDLabs	12.01	O=C(NCc1ccccc1)c2ccccc2CN(C\C=C)Cc3ccc4OCOc4c3C([O-])=O
SMILES_CANONICAL	CACTVS	3.370	[O-]C(=O)c1c(CN(CC=C)Cc2ccccc2C(=O)NCc3ccccc3)ccc4OCOc14
SMILES	CACTVS	3.370	[O-]C(=O)c1c(CN(CC=C)Cc2ccccc2C(=O)NCc3ccccc3)ccc4OCOc14
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	C=CCN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4c(c3C(=O)[O-])OCO4
SMILES	OpenEye OEToolkits	1.7.2	C=CCN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4c(c3C(=O)[O-])OCO4

219140

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