Chemical Components in the PDB

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F1D : Summary

Code

F1D

One-letter code

X

Molecule name

methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate
OpenEye OEToolkits 2.0.6 methyl 4-[3-[(1~{R})-2-cyano-1-[(5-methyl-7-oxidanylidene-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl]phenoxy]piperidine-1-carboxylate

Formula

C22 H25 N7 O4

Formal charge

0

Molecular weight

451.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(N4CCC(Oc3cc(C(Nc1nn2C(=O)CC(=Nc2n1)C)CC#N)ccc3)CC4)OC
SMILES CACTVS 3.385 COC(=O)N1CCC(CC1)Oc2cccc(c2)[CH](CC#N)Nc3nn4C(=O)CC(=Nc4n3)C
SMILES OpenEye OEToolkits 2.0.6 CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)OC4CCN(CC4)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)N1CCC(CC1)Oc2cccc(c2)[C@@H](CC#N)Nc3nn4C(=O)CC(=Nc4n3)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=Nc2nc(nn2C(=O)C1)N[C@H](CC#N)c3cccc(c3)OC4CCN(CC4)C(=O)OC

IUPAC InChI

InChI=1S/C22H25N7O4/c1-14-12-19(30)29-21(24-14)26-20(27-29)25-18(6-9-23)15-4-3-5-17(13-15)33-16-7-10-28(11-8-16)22(31)32-2/h3-5,13,16,18H,6-8,10-12H2,1-2H3,(H,25,27)/t18-/m1/s1

IUPAC InChI key

BAVCOKCQUYWPLU-GOSISDBHSA-N
F1D

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-23

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned