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Summary Geometry Related PDB entries

OFR

Summary

Name:	prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
Formula:	C21 H23 N3 O4
Formal charge:	0
Formula weight:	381.425 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
OpenEye OEToolkits	2.0.7	prop-2-enyl (5~{S})-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-bis(oxidanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC=C)C1=C(C)NC2=C(C1c1ccc(C)cc1)C(=O)NC(=O)N2CC
InChI	InChI	1.03	InChI=1S/C21H23N3O4/c1-5-11-28-20(26)15-13(4)22-18-17(19(25)23-21(27)24(18)6-2)16(15)14-9-7-12(3)8-10-14/h5,7-10,16,22H,1,6,11H2,2-4H3,(H,23,25,27)/t16-/m1/s1
InChIKey	InChI	1.03	WWSMMSQOAGMCFL-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C(=O)NC(=O)C2=C1NC(=C([C@H]2c3ccc(C)cc3)C(=O)OCC=C)C
SMILES	CACTVS	3.385	CCN1C(=O)NC(=O)C2=C1NC(=C([CH]2c3ccc(C)cc3)C(=O)OCC=C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN1C2=C([C@@H](C(=C(N2)C)C(=O)OCC=C)c3ccc(cc3)C)C(=O)NC1=O
SMILES	OpenEye OEToolkits	2.0.7	CCN1C2=C(C(C(=C(N2)C)C(=O)OCC=C)c3ccc(cc3)C)C(=O)NC1=O

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PDB entries from 2024-07-10

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