Chemical Components in the PDB

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YPK : Summary

Code

YPK

One-letter code

X

Molecule name

[(3S)-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(3~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate

Formula

C26 H41 N7 O3

Formal charge

0

Molecular weight

499.649 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[CH]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc12
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n2c(n1)c(cn2)C(C)C)NC3CCN(CC3)C(=O)OC4CCN(C4)C(=O)CCCN(C)C
Canonical SMILES CACTVS 3.385 CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[C@H]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n2c(n1)c(cn2)C(C)C)NC3CCN(CC3)C(=O)O[C@H]4CCN(C4)C(=O)CCCN(C)C

IUPAC InChI

InChI=1S/C26H41N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h15-16,18,20-21,29H,6-14,17H2,1-5H3/t21-/m0/s1

IUPAC InChI key

GRQNIAZNGVLLKQ-NRFANRHFSA-N
YPK

wwPDB Information

Atom count

77 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-12-08

Last modified at

2024-05-24

Status

Released

Obsoleted

Not Assigned