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Summary Geometry Related PDB entries

TUH

Summary

Name:	5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Synonyms:	Ganetespib
Formula:	C20 H20 N4 O3
Formal charge:	0
Formula weight:	364.398 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits	1.7.2	3-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N(C(=NN1)c2c(O)cc(O)c(c2)C(C)C)c4cc3ccn(c3cc4)C
InChI	InChI	1.03	InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
InChIKey	InChI	1.03	RVAQIUULWULRNW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccc4n(C)ccc4c3
SMILES	CACTVS	3.370	CC(C)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccc4n(C)ccc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC(C)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccc4c(c3)ccn4C
SMILES	OpenEye OEToolkits	1.7.2	CC(C)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccc4c(c3)ccn4C

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건을2024-07-10부터공개중

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