Chemical Components in the PDB

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HAF : Summary

Code

HAF

One-letter code

X

Molecule name

tert-butyl 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-4-oxidanylidene-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{tert}-butyl 3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]-4-oxidanylidene-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

Formula

C24 H33 N5 O3

Formal charge

0

Molecular weight

439.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CN(C4)C(=O)OC(C)(C)C)C(=O)N3C
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)N1CC2=C(C1)N=C(N(C2=O)C)NC3CC(CN(C3)C)c4ccccc4
Canonical SMILES CACTVS 3.385 CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CN(C4)C(=O)OC(C)(C)C)C(=O)N3C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)N1CC2=C(C1)N=C(N(C2=O)C)N[C@@H]3C[C@@H](CN(C3)C)c4ccccc4

IUPAC InChI

InChI=1S/C24H33N5O3/c1-24(2,3)32-23(31)29-14-19-20(15-29)26-22(28(5)21(19)30)25-18-11-17(12-27(4)13-18)16-9-7-6-8-10-16/h6-10,17-18H,11-15H2,1-5H3,(H,25,26)/t17-,18+/m0/s1

IUPAC InChI key

WGOOEWVIQMHMCB-ZWKOTPCHSA-N
HAF

wwPDB Information

Atom count

65 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-14

Last modified at

2021-10-15

Status

Released

Obsoleted

Not Assigned