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- ChemComp-K97: 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: K97
NameName: 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid

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Chemical information

Composition
Formula: C14H16N2O3 / Number of atoms: 35 / Formula weight: 260.288 / Formal charge: 0
Others

4tvg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K97 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TVG
History
Create componentJun 30, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 17, 2014
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01O=C(O)c3cc1c(c(cn1)CN2CCOCC2)cc3
CACTVS 3.385OC(=O)c1ccc2c(CN3CCOCC3)c[nH]c2c1
OpenEye OEToolkits 1.9.2c1cc2c(cc1C(=O)O)[nH]cc2CN3CCOCC3

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc2c(CN3CCOCC3)c[nH]c2c1
OpenEye OEToolkits 1.9.2c1cc2c(cc1C(=O)O)[nH]cc2CN3CCOCC3

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InChI

InChI 1.03InChI=1S/C14H16N2O3/c17-14(18)10-1-2-12-11(8-15-13(12)7-10)9-16-3-5-19-6-4-16/h1-2,7-8,15H,3-6,9H2,(H,17,18)

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InChIKey

InChI 1.03PGNDNJYNINUQIJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid
OpenEye OEToolkits 1.9.23-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid

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PDB entries

Showing all 2 items

PDB-4tvg:
HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment AK-2097 in the outside/top of flap

PDB-4tvh:
HIV Protease (PR) dimer in closed form with TL-3 in active site and fragment AK-2097 in the outside/top of flap

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