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

ICX

Summary

Name:	methyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}amino)hex-5-enoyl]glycinate
Formula:	C23 H25 I N2 O4
Formal charge:	0
Formula weight:	520.36 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	methyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}amino)hex-5-enoyl]glycinate
OpenEye OEToolkits	1.5.0	methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]phenyl]carbonylamino]hex-5-enoyl]amino]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Ic1ccc(cc1)Cc2ccc(C(=O)N\C=C/CCCC(=O)NCC(=O)OC)cc2
SMILES_CANONICAL	CACTVS	3.341	COC(=O)CNC(=O)CCC\C=C/NC(=O)c1ccc(Cc2ccc(I)cc2)cc1
SMILES	CACTVS	3.341	COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(Cc2ccc(I)cc2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COC(=O)CNC(=O)CCC\C=C/NC(=O)c1ccc(cc1)Cc2ccc(cc2)I
SMILES	OpenEye OEToolkits	1.5.0	COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(cc1)Cc2ccc(cc2)I
InChI	InChI	1.03	InChI=1S/C23H25IN2O4/c1-30-22(28)16-26-21(27)5-3-2-4-14-25-23(29)19-10-6-17(7-11-19)15-18-8-12-20(24)13-9-18/h4,6-14H,2-3,5,15-16H2,1H3,(H,25,29)(H,26,27)/b14-4-
InChIKey	InChI	1.03	GJXNVOLPXGNHOU-CPSFFCFKSA-N

224931

PDB entries from 2024-09-11

PDB statistics

PDBj update info

Contact PDBj

numon