Chemical Components in the PDB

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4SI : Summary

Code

4SI

One-letter code

X

Molecule name

4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide
OpenEye OEToolkits 2.0.7 4-[3-[(2~{S})-4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]but-3-yn-2-yl]-4-chloranyl-phenyl]benzamide

Formula

C23 H22 Cl N5 O

Formal charge

0

Molecular weight

419.907 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1Cl)c1ccc(cc1)C(N)=O
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2Cl)c3ccc(cc3)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2Cl)c3ccc(cc3)C(=O)N
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2Cl)c3ccc(cc3)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2Cl)c3ccc(cc3)C(=O)N

IUPAC InChI

InChI=1S/C23H22ClN5O/c1-3-20-17(21(25)29-23(27)28-20)10-4-13(2)18-12-16(9-11-19(18)24)14-5-7-15(8-6-14)22(26)30/h5-9,11-13H,3H2,1-2H3,(H2,26,30)(H4,25,27,28,29)/t13-/m0/s1

IUPAC InChI key

LTCWEPCGQPOIRQ-ZDUSSCGKSA-N
4SI

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-14

Last modified at

2022-05-20

Status

Released

Obsoleted

Not Assigned