Chemical Components in the PDB

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15H : Summary

Code

15H

One-letter code

X

Molecule name

(1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol
OpenEye OEToolkits 1.7.6 (1S)-1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol

Formula

C24 H25 N5 O2 S

Formal charge

0

Molecular weight

447.553 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C)C5CCN(c4nccnc4Oc1ccc(cc1)Nc2nc3ccccc3s2)CC5
SMILES CACTVS 3.370 C[CH](O)C1CCN(CC1)c2nccnc2Oc3ccc(Nc4sc5ccccc5n4)cc3
SMILES OpenEye OEToolkits 1.7.6 CC(C1CCN(CC1)c2c(nccn2)Oc3ccc(cc3)Nc4nc5ccccc5s4)O
Canonical SMILES CACTVS 3.370 C[C@H](O)C1CCN(CC1)c2nccnc2Oc3ccc(Nc4sc5ccccc5n4)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C1CCN(CC1)c2c(nccn2)Oc3ccc(cc3)Nc4nc5ccccc5s4)O

IUPAC InChI

InChI=1S/C24H25N5O2S/c1-16(30)17-10-14-29(15-11-17)22-23(26-13-12-25-22)31-19-8-6-18(7-9-19)27-24-28-20-4-2-3-5-21(20)32-24/h2-9,12-13,16-17,30H,10-11,14-15H2,1H3,(H,27,28)/t16-/m0/s1

IUPAC InChI key

GNWKATFENPQMIQ-INIZCTEOSA-N
15H

wwPDB Information

Atom count

57 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-12

Last modified at

2012-12-07

Status

Released

Obsoleted

Not Assigned