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A1ADU : Summary

Code

A1ADU

One-letter code

X

Molecule name

(S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride

Systematic names

ProgramVersionName
ACDLabs 12.01 (S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
OpenEye OEToolkits 2.0.7 [2,6-bis(chloranyl)-4-[[[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]-fluoranyl-oxidanylidene-$l^{6}-sulfanylidene]amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone

Formula

C23 H27 Cl2 F N4 O3 S

Formal charge

0

Molecular weight

529.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CC(OCC1)c1ccccc1)c1c(Cl)cc(N=S(F)(=O)N2CCC(C2)N(C)C)cc1Cl
SMILES CACTVS 3.385 CN(C)[CH]1CCN(C1)[S](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CN(C)C1CCN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC(C3)c4ccccc4)Cl)(=O)F
Canonical SMILES CACTVS 3.385 CN(C)[C@@H]1CCN(C1)[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)[C@@H]1CCN(C1)[S@@](=Nc2cc(c(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)Cl)(=O)F

IUPAC InChI

InChI=1S/C23H27Cl2FN4O3S/c1-28(2)18-8-9-30(14-18)34(26,32)27-17-12-19(24)22(20(25)13-17)23(31)29-10-11-33-21(15-29)16-6-4-3-5-7-16/h3-7,12-13,18,21H,8-11,14-15H2,1-2H3/t18-,21-,34-/m1/s1

IUPAC InChI key

OKUDLLICJLGJGV-ADTJAAABSA-N
A1ADU

wwPDB Information

Atom count

61 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-29

Last modified at

2024-05-31

Status

Released

Obsoleted

Not Assigned