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Summary Geometry Related PDB entries

PFA

Summary

Name:	[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-6-AZAURACIL
Synonyms:	2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-2H-[1,2,4]TRIAZINE-3,5-DIONE
Formula:	C20 H21 N3 O4
Formal charge:	0
Formula weight:	367.398 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-{4-[4-hydroxy-3-(1-methylethyl)phenoxy]-3,5-dimethylphenyl}-1,2,4-triazine-3,5(2H,4H)-dione
OpenEye OEToolkits	1.5.0	2-[4-(4-hydroxy-3-propan-2-yl-phenoxy)-3,5-dimethyl-phenyl]-1,2,4-triazine-3,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3C=NN(c2cc(c(Oc1cc(c(O)cc1)C(C)C)c(c2)C)C)C(=O)N3
SMILES_CANONICAL	CACTVS	3.341	CC(C)c1cc(Oc2c(C)cc(cc2C)N3N=CC(=O)NC3=O)ccc1O
SMILES	CACTVS	3.341	CC(C)c1cc(Oc2c(C)cc(cc2C)N3N=CC(=O)NC3=O)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1Oc2ccc(c(c2)C(C)C)O)C)N3C(=O)NC(=O)C=N3
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1Oc2ccc(c(c2)C(C)C)O)C)N3C(=O)NC(=O)C=N3
InChI	InChI	1.03	InChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)
InChIKey	InChI	1.03	RXQAVKWRCZYGMV-UHFFFAOYSA-N

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PDB entries from 2024-07-10

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