Chemical Components in the PDB

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18G : Summary

Code

18G

One-letter code

X

Molecule name

5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

Synonyms

5-[(3S)-3-(2,5-dimethoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(3S)-3-(2,5-dimethoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.6 5-[(3S)-3-(2,5-dimethoxy-4-phenyl-phenyl)but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine

Formula

C23 H24 N4 O2

Formal charge

0

Molecular weight

388.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(#CC(c2cc(OC)c(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N
SMILES CACTVS 3.370 COc1cc(c(OC)cc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(c(cc2OC)c3ccccc3)OC
Canonical SMILES CACTVS 3.370 COc1cc(c(OC)cc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(c(cc2OC)c3ccccc3)OC

IUPAC InChI

InChI=1S/C23H24N4O2/c1-14(10-11-17-15(2)26-23(25)27-22(17)24)18-12-21(29-4)19(13-20(18)28-3)16-8-6-5-7-9-16/h5-9,12-14H,1-4H3,(H4,24,25,26,27)/t14-/m0/s1

IUPAC InChI key

TWSMBNBBXDQFQK-AWEZNQCLSA-N
18G

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-01

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned