Chemical Components in the PDB

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13V : Summary

Code

13V

One-letter code

X

Molecule name

4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol
OpenEye OEToolkits 1.7.6 4-[3-[2-azanyl-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl]-2-methyl-but-3-yn-2-ol

Formula

C20 H22 N4 O3

Formal charge

0

Molecular weight

366.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(C)CCOc3cnc(nc3c2c1cc(C#CC(O)(C)C)ccc1nc2)N
SMILES CACTVS 3.370 COCCOc1cnc(N)nc1c2c[nH]c3ccc(cc23)C#CC(C)(C)O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)OCCOC)O
Canonical SMILES CACTVS 3.370 COCCOc1cnc(N)nc1c2c[nH]c3ccc(cc23)C#CC(C)(C)O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)OCCOC)O

IUPAC InChI

InChI=1S/C20H22N4O3/c1-20(2,25)7-6-13-4-5-16-14(10-13)15(11-22-16)18-17(27-9-8-26-3)12-23-19(21)24-18/h4-5,10-12,22,25H,8-9H2,1-3H3,(H2,21,23,24)

IUPAC InChI key

ZZIZLABGKZWVAW-UHFFFAOYSA-N
13V

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

2013-01-11

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned