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Summary Geometry Related PDB entries

1DI

Summary

Name:	(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one
Formula:	C17 H16 Cl2 N2 O
Formal charge:	0
Formula weight:	335.228 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one
OpenEye OEToolkits	1.7.2	(2R)-2-azanyl-3-(2,4-dichlorophenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(c(Cl)c1)CC(N)C(=O)N3Cc2ccccc2C3
InChI	InChI	1.03	InChI=1S/C17H16Cl2N2O/c18-14-6-5-11(15(19)8-14)7-16(20)17(22)21-9-12-3-1-2-4-13(12)10-21/h1-6,8,16H,7,9-10,20H2/t16-/m1/s1
InChIKey	InChI	1.03	JFWNERIMAUEHNN-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N2Cc3ccccc3C2
SMILES	CACTVS	3.370	N[CH](Cc1ccc(Cl)cc1Cl)C(=O)N2Cc3ccccc3C2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)CN(C2)C(=O)[C@@H](Cc3ccc(cc3Cl)Cl)N
SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)CN(C2)C(=O)C(Cc3ccc(cc3Cl)Cl)N

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