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Summary Geometry Related PDB entries

A1IJL

Summary

Name:	2-methyl-~{N}-[(1~{S})-1-(1-methylpyrazol-3-yl)-2-oxidanyl-ethyl]-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
Formula:	C24 H21 F3 N6 O2
Formal charge:	0
Formula weight:	482.458 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-methyl-~{N}-[(1~{S})-1-(1-methylpyrazol-3-yl)-2-oxidanyl-ethyl]-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H21F3N6O2/c1-31-10-9-19(29-31)20(13-34)28-23(35)14-3-8-21-17(11-14)18-12-32(2)30-22(18)33(21)16-6-4-15(5-7-16)24(25,26)27/h3-12,20,34H,13H2,1-2H3,(H,28,35)/t20-/m1/s1
InChIKey	InChI	1.06	OQLMDCHCWZTHBV-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ccc(n1)[C@@H](CO)NC(=O)c2ccc3n(c4ccc(cc4)C(F)(F)F)c5nn(C)cc5c3c2
SMILES	CACTVS	3.385	Cn1ccc(n1)[CH](CO)NC(=O)c2ccc3n(c4ccc(cc4)C(F)(F)F)c5nn(C)cc5c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1ccc(n1)[C@@H](CO)NC(=O)c2ccc3c(c2)c4cn(nc4n3c5ccc(cc5)C(F)(F)F)C
SMILES	OpenEye OEToolkits	2.0.7	Cn1ccc(n1)C(CO)NC(=O)c2ccc3c(c2)c4cn(nc4n3c5ccc(cc5)C(F)(F)F)C

247947

PDB entries from 2026-01-21

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