Chemical Components in the PDB

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27D : Summary

Code

27D

One-letter code

X

Molecule name

1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone
OpenEye OEToolkits 1.7.6 1-[5-(4-azanyl-7-methyl-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoranyl-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone

Formula

C23 H19 F N6 O

Formal charge

0

Molecular weight

414.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1c(ccc2c1ccn2C(=O)Cc3nc(ccc3)C)c5c4c(ncnc4n(c5)C)N
SMILES CACTVS 3.385 Cn1cc(c2ccc3n(ccc3c2F)C(=O)Cc4cccc(C)n4)c5c(N)ncnc15
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(n1)CC(=O)n2ccc3c2ccc(c3F)c4cn(c5c4c(ncn5)N)C
Canonical SMILES CACTVS 3.385 Cn1cc(c2ccc3n(ccc3c2F)C(=O)Cc4cccc(C)n4)c5c(N)ncnc15
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(n1)CC(=O)n2ccc3c2ccc(c3F)c4cn(c5c4c(ncn5)N)C

IUPAC InChI

InChI=1S/C23H19FN6O/c1-13-4-3-5-14(28-13)10-19(31)30-9-8-16-18(30)7-6-15(21(16)24)17-11-29(2)23-20(17)22(25)26-12-27-23/h3-9,11-12H,10H2,1-2H3,(H2,25,26,27)

IUPAC InChI key

YGEJQNSKXJFIJF-UHFFFAOYSA-N
27D

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-05

Last modified at

2014-08-29

Status

Released

Obsoleted

Not Assigned