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

Y12

Summary

Name:	4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE
Formula:	C21 H21 N O5
Formal charge:	0
Formula weight:	367.395 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{(1E)-3-oxo-3-[(2-phenylethyl)amino]prop-1-en-1-yl}benzene-1,2-diyl diacetate
OpenEye OEToolkits	1.5.0	[2-acetyloxy-5-[(E)-3-oxo-3-(phenethylamino)prop-1-enyl]phenyl] ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Oc1cc(ccc1OC(=O)C)\C=C\C(=O)NCCc2ccccc2)C
SMILES_CANONICAL	CACTVS	3.341	CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O
SMILES	CACTVS	3.341	CC(=O)Oc1ccc(C=CC(=O)NCCc2ccccc2)cc1OC(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(=O)Oc1ccc(cc1OC(=O)C)\C=C\C(=O)NCCc2ccccc2
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)Oc1ccc(cc1OC(=O)C)C=CC(=O)NCCc2ccccc2
InChI	InChI	1.03	InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+
InChIKey	InChI	1.03	GARHCDOTUULBOQ-PKNBQFBNSA-N

219140

PDB entries from 2024-05-01

PDB statistics

PDBj update info

Contact PDBj

numon