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Summary Geometry Related PDB entries

Y80

Summary

Name:	4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C24 H20 N2 O3
Formal charge:	0
Formula weight:	384.427 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits	1.9.2	4-[(E)-3-(4-methoxyphenyl)-2-phenyl-prop-2-enoyl]-1,3-dihydroquinoxalin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1CN(c2c(N1)cccc2)C(=O)C(c3ccccc3)=[C@H]c4ccc(cc4)OC
InChI	InChI	1.03	InChI=1S/C24H20N2O3/c1-29-19-13-11-17(12-14-19)15-20(18-7-3-2-4-8-18)24(28)26-16-23(27)25-21-9-5-6-10-22(21)26/h2-15H,16H2,1H3,(H,25,27)/b20-15+
InChIKey	InChI	1.03	WQITZMVRSQPEBE-HMMYKYKNSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)\C=C(\C(=O)N2CC(=O)Nc3ccccc23)c4ccccc4
SMILES	CACTVS	3.385	COc1ccc(cc1)C=C(C(=O)N2CC(=O)Nc3ccccc23)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)/C=C(\c2ccccc2)/C(=O)N3CC(=O)Nc4c3cccc4
SMILES	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)C=C(c2ccccc2)C(=O)N3CC(=O)Nc4c3cccc4

223532

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