Chemical Components in the PDB

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RNR : Summary

Code

RNR

One-letter code

X

Molecule name

3,6-bis(3-(3'-(R)-fluoropyrrolindino)propionamido)acridine

Synonyms

N,N'-acridine-3,6-diylbis{3-[(3R)-3-fluoropyrrolidin-1-yl]propanamide}

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N'-acridine-3,6-diylbis{3-[(3R)-3-fluoropyrrolidin-1-yl]propanamide}
OpenEye OEToolkits 1.7.0 3-[(1R,3R)-3-fluoropyrrolidin-1-yl]-N-[6-[3-[(1R,3R)-3-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide

Formula

C27 H31 F2 N5 O2

Formal charge

0

Molecular weight

495.564 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc4cc3nc2cc(NC(=O)CCN1CCC(F)C1)ccc2cc3cc4)CCN5CCC(F)C5
SMILES CACTVS 3.370 F[CH]1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CC[CH](F)C5)cc4nc3c2)C1
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCC(C4)F)NC(=O)CCN5CCC(C5)F
Canonical SMILES CACTVS 3.370 F[C@@H]1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CC[C@@H](F)C5)cc4nc3c2)C1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CC[N@@]4CC[C@H](C4)F)NC(=O)CC[N@@]5CC[C@H](C5)F

IUPAC InChI

InChI=1S/C27H31F2N5O2/c28-20-5-9-33(16-20)11-7-26(35)30-22-3-1-18-13-19-2-4-23(15-25(19)32-24(18)14-22)31-27(36)8-12-34-10-6-21(29)17-34/h1-4,13-15,20-21H,5-12,16-17H2,(H,30,35)(H,31,36)/t20-,21-/m1/s1

IUPAC InChI key

LWWRDCOEZPEHNJ-NHCUHLMSSA-N
RNR

wwPDB Information

Atom count

67 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned