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Summary Geometry Related PDB entries

D1U

Summary

Name:	4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amino}benzamide
Formula:	C20 H23 F3 N4 O2 S
Formal charge:	0
Formula weight:	440.482 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amino}benzamide
OpenEye OEToolkits	1.7.0	4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-methylsulfanylethylamino)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c2nn(c1c2C(=O)CC(C1)(C)C)c3ccc(C(=O)N)c(NCCSC)c3
SMILES_CANONICAL	CACTVS	3.370	CSCCNc1cc(ccc1C(N)=O)n2nc(c3C(=O)CC(C)(C)Cc23)C(F)(F)F
SMILES	CACTVS	3.370	CSCCNc1cc(ccc1C(N)=O)n2nc(c3C(=O)CC(C)(C)Cc23)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC1(Cc2c(c(nn2c3ccc(c(c3)NCCSC)C(=O)N)C(F)(F)F)C(=O)C1)C
SMILES	OpenEye OEToolkits	1.7.0	CC1(Cc2c(c(nn2c3ccc(c(c3)NCCSC)C(=O)N)C(F)(F)F)C(=O)C1)C
InChI	InChI	1.03	InChI=1S/C20H23F3N4O2S/c1-19(2)9-14-16(15(28)10-19)17(20(21,22)23)26-27(14)11-4-5-12(18(24)29)13(8-11)25-6-7-30-3/h4-5,8,25H,6-7,9-10H2,1-3H3,(H2,24,29)
InChIKey	InChI	1.03	ISQWIAFSRBRSHC-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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