Chemical Components in the PDB

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SPP : Summary

Code

SPP

One-letter code

X

Molecule name

(1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METHYLAMINO)PYRIDINYL]PIPERAZINE

Synonyms

Delavirdine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide
OpenEye OEToolkits 1.7.6 N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl]methanesulfonamide

Formula

C22 H28 N6 O3 S

Formal charge

0

Molecular weight

456.561 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2cc1cc(NS(=O)(=O)C)ccc1n2)N4CCN(c3ncccc3NC(C)C)CC4
SMILES CACTVS 3.370 CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3
SMILES OpenEye OEToolkits 1.7.6 CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)NS(=O)(=O)C
Canonical SMILES CACTVS 3.370 CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)NS(=O)(=O)C

IUPAC InChI

InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3

IUPAC InChI key

WHBIGIKBNXZKFE-UHFFFAOYSA-N
SPP

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned