Chemical Components in the PDB

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HTT : Summary

Code

HTT

One-letter code

X

Molecule name

7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol
OpenEye OEToolkits 1.7.6 (3R)-1-[5-chloranyl-6-ethyl-2-[(5-oxidanyl-8H-1,5-naphthyridin-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

Formula

C20 H22 Cl N7 O S

Formal charge

0

Molecular weight

443.953 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3c(nc2nc(nc(N1CCC(N)C1)c23)Sc4cc5c(nc4)CC=CN5O)CC
SMILES CACTVS 3.370 CCc1[nH]c2nc(Sc3cnc4CC=CN(O)c4c3)nc(N5CC[CH](N)C5)c2c1Cl
SMILES OpenEye OEToolkits 1.7.6 CCc1c(c2c([nH]1)nc(nc2N3CCC(C3)N)Sc4cc5c(nc4)CC=CN5O)Cl
Canonical SMILES CACTVS 3.370 CCc1[nH]c2nc(Sc3cnc4CC=CN(O)c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc4)CC=CN5O)Cl

IUPAC InChI

InChI=1S/C20H22ClN7OS/c1-2-13-17(21)16-18(24-13)25-20(26-19(16)27-7-5-11(22)10-27)30-12-8-15-14(23-9-12)4-3-6-28(15)29/h3,6,8-9,11,29H,2,4-5,7,10,22H2,1H3,(H,24,25,26)/t11-/m1/s1

IUPAC InChI key

GAOGTYTXXMCXHI-LLVKDONJSA-N
HTT

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-21

Last modified at

2014-01-10

Status

Released

Obsoleted

Not Assigned