Chemical Components in the PDB

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5T1 : Summary

Code

5T1

One-letter code

X

Molecule name

6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one

Formula

C23 H22 F N7 O3

Formal charge

0

Molecular weight

463.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COCCOc1cnc2C=CN([CH](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1
SMILES OpenEye OEToolkits 2.0.4 CC(c1nnc2n1cc(cc2F)c3cnn(c3)C)N4C=Cc5c(cc(cn5)OCCOC)C4=O
Canonical SMILES CACTVS 3.385 COCCOc1cnc2C=CN([C@H](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@H](c1nnc2n1cc(cc2F)c3cnn(c3)C)N4C=Cc5c(cc(cn5)OCCOC)C4=O

IUPAC InChI

InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1

IUPAC InChI key

DWHXUGDWKAIASB-CQSZACIVSA-N
5T1

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-25

Last modified at

2016-02-05

Status

Released

Obsoleted

Not Assigned