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Summary Geometry Related PDB entries

A1C04

Summary

Name:	1-[(1s,4s)-4-(methylamino)cyclohexyl]-3-{[4-(trifluoromethyl)pyridin-2-yl]oxy}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C18 H20 F3 N7 O
Formal charge:	0
Formula weight:	407.393 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	1-[(1s,4s)-4-(methylamino)cyclohexyl]-3-{[4-(trifluoromethyl)pyridin-2-yl]oxy}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	3.1.0.0	1-[4-(methylamino)cyclohexyl]-3-[4-(trifluoromethyl)pyridin-2-yl]oxy-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cc(ncc1)Oc1nn(c2ncnc(N)c21)C1CCC(NC)CC1
InChI	InChI	1.06	InChI=1S/C18H20F3N7O/c1-23-11-2-4-12(5-3-11)28-16-14(15(22)25-9-26-16)17(27-28)29-13-8-10(6-7-24-13)18(19,20)21/h6-9,11-12,23H,2-5H2,1H3,(H2,22,25,26)/t11-,12+
InChIKey	InChI	1.06	BXBODOQIDMFHNU-TXEJJXNPSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[C@@H]1CC[C@@H](CC1)n2nc(Oc3cc(ccn3)C(F)(F)F)c4c(N)ncnc24
SMILES	CACTVS	3.385	CN[CH]1CC[CH](CC1)n2nc(Oc3cc(ccn3)C(F)(F)F)c4c(N)ncnc24
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CNC1CCC(CC1)n2c3c(c(ncn3)N)c(n2)Oc4cc(ccn4)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CNC1CCC(CC1)n2c3c(c(ncn3)N)c(n2)Oc4cc(ccn4)C(F)(F)F

258009

PDB entries from 2026-08-12

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