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Summary Geometry Related PDB entries

P4A

Summary

Name:	4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
Synonyms:	3-(2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1h-pyrazole
Formula:	C17 H16 N2 O3
Formal charge:	0
Formula weight:	296.321 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits	1.5.0	4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc3ccc(c2nnc(c2c1ccc(OC)cc1)C)c(O)c3
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O
SMILES	CACTVS	3.341	COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc(cc3)OC
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc(cc3)OC
InChI	InChI	1.03	InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)
InChIKey	InChI	1.03	GSBFARPNIZUMHA-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

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