English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

3B6

Summary

Name:	(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
Formula:	C18 H14 I N3 O3
Formal charge:	0
Formula weight:	447.227 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits	1.5.0	(2S)-N-(4-cyano-3-iodo-phenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccc(cc1I)NC(=O)C(O)(COc2ccc(C#N)cc2)C
SMILES_CANONICAL	CACTVS	3.341	C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(I)c2
SMILES	CACTVS	3.341	C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(I)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@](COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)I)C#N)O
SMILES	OpenEye OEToolkits	1.5.0	CC(COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)I)C#N)O
InChI	InChI	1.03	InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1
InChIKey	InChI	1.03	RXSZCFAPSDTELY-SFHVURJKSA-N

248636

PDB entries from 2026-02-04

PDB statistics

PDBj update info

Contact PDBj

numon