Chemical Components in the PDB

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G6Y : Summary

Code

G6Y

One-letter code

X

Molecule name

3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid
OpenEye OEToolkits 2.0.6 4-[3-[(2~{R})-4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]but-3-yn-2-yl]-5-methoxy-phenyl]benzoic acid

Formula

C24 H24 N4 O3

Formal charge

0

Molecular weight

416.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nc(nc(c1C#CC(c2cc(cc(c2)OC)c3ccc(cc3)C(O)=O)C)N)N)CC
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccc(cc3)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccc(cc3)C(=O)O
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)c3ccc(cc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccc(cc3)C(=O)O

IUPAC InChI

InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1

IUPAC InChI key

OKJCHFXBCVXSIZ-AWEZNQCLSA-N
G6Y

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-11

Last modified at

2018-05-18

Status

Released

Obsoleted

Not Assigned