Chemical Components in the PDB

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RRC : Summary

Code

RRC

One-letter code

X

Molecule name

R-ROSCOVITINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-{[6-(benzylamino)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol
OpenEye OEToolkits 1.5.0 (2R)-2-[[6-(phenylmethylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

Formula

C19 H26 N6 O

Formal charge

0

Molecular weight

354.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3
SMILES CACTVS 3.341 CC[CH](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
SMILES OpenEye OEToolkits 1.5.0 CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3
Canonical SMILES CACTVS 3.341 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3

IUPAC InChI

InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

IUPAC InChI key

BTIHMVBBUGXLCJ-OAHLLOKOSA-N
RRC

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned