Chemical Components in the PDB

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SIQ : Summary

Code

SIQ

One-letter code

X

Molecule name

methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
OpenEye OEToolkits 2.0.7 methyl (1~{S},4~{S})-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-4-[5-azanyl-6-[bis(fluoranyl)methoxy]pyrazin-2-yl]pyridin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Formula

C22 H25 F2 N7 O3

Formal charge

0

Molecular weight

473.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)Oc1nc(cnc1N)c1cc(nc(c1)N1CC2CC1C2)N1CC2CC1CN2C(=O)OC
SMILES CACTVS 3.385 COC(=O)N1C[CH]2C[CH]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(N)c(OC(F)F)n6
SMILES OpenEye OEToolkits 2.0.7 COC(=O)N1CC2CC1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(c(n6)OC(F)F)N
Canonical SMILES CACTVS 3.385 COC(=O)N1C[C@@H]2C[C@H]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(N)c(OC(F)F)n6
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)N1C[C@@H]2C[C@H]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(c(n6)OC(F)F)N

IUPAC InChI

InChI=1S/C22H25F2N7O3/c1-33-22(32)31-10-14-6-15(31)9-30(14)18-5-12(4-17(28-18)29-8-11-2-13(29)3-11)16-7-26-19(25)20(27-16)34-21(23)24/h4-5,7,11,13-15,21H,2-3,6,8-10H2,1H3,(H2,25,26)/t11-,13+,14-,15-/m0/s1

IUPAC InChI key

APYQWPISTZCVOT-ATGSNQNLSA-N
SIQ

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-05

Last modified at

2022-12-09

Status

Released

Obsoleted

Not Assigned