Chemical Components in the PDB

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6PU : Summary

Code

6PU

One-letter code

X

Molecule name

(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine
OpenEye OEToolkits 2.0.4 (3~{R},4~{S})-1-[(1~{S})-7-fluoranyl-2,3-dihydro-1~{H}-inden-1-yl]-~{N},~{N}-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine

Formula

C26 H35 F N4 O2 S

Formal charge

0

Molecular weight

486.645 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N3(CC(c1ccc(cc1)N2CCN(S(C)(=O)=O)CC2)C(C3)N(C)C)C4CCc5cccc(c45)F
SMILES CACTVS 3.385 CN(C)[CH]1CN(C[CH]1c2ccc(cc2)N3CCN(CC3)[S](C)(=O)=O)[CH]4CCc5cccc(F)c45
SMILES OpenEye OEToolkits 2.0.4 CN(C)C1CN(CC1c2ccc(cc2)N3CCN(CC3)S(=O)(=O)C)C4CCc5c4c(ccc5)F
Canonical SMILES CACTVS 3.385 CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)N3CCN(CC3)[S](C)(=O)=O)[C@H]4CCc5cccc(F)c45
Canonical SMILES OpenEye OEToolkits 2.0.4 CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)N3CCN(CC3)S(=O)(=O)C)[C@H]4CCc5c4c(ccc5)F

IUPAC InChI

InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24+,25+/m1/s1

IUPAC InChI key

REVJNSVNICWODC-VJTSUQJLSA-N
6PU

wwPDB Information

Atom count

69 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-18

Last modified at

2017-01-20

Status

Released

Obsoleted

Not Assigned