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- ChemComp-HTT: 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2... -

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Basic information

EntryDatabase: PDB chemical components / ID: HTT
NameName: 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

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Chemical information

Composition
Formula: C20H22ClN7OS / Number of atoms: 52 / Formula weight: 443.953 / Formal charge: 0
Others

4ksh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HTT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KSH
History
Create componentMay 21, 2013
Initial releaseJan 15, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370CCc1[nH]c2nc(Sc3cnc4CC=CN(O)c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc4)CC=CN5O)Cl

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03GAOGTYTXXMCXHI-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-({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

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PDB entries

Showing all 1 items

PDB-4ksh:
Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor (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)

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