Chemical Components in the PDB

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18H : Summary

Code

18H

One-letter code

X

Molecule name

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

Synonyms

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

Systematic names

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

Formula

C22 H22 N4 O

Formal charge

0

Molecular weight

358.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(#CC(c2ccc(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N
SMILES CACTVS 3.370 COc1cc(ccc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(cc2OC)c3ccccc3
Canonical SMILES CACTVS 3.370 COc1cc(ccc1[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)c2ccc(cc2OC)c3ccccc3

IUPAC InChI

InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1

IUPAC InChI key

DATCFVVEPPDLRQ-AWEZNQCLSA-N
18H

wwPDB Information

Atom count

49 (27 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