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- ChemComp-OCZ: (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: OCZ
NameName: (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide

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Chemical information

Composition
Formula: C13H13ClN2O / Number of atoms: 30 / Formula weight: 248.708 / Formal charge: 0
Others

4buz

Type: non-polymer / PDB classification: HETAIN / Three letter code: OCZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BUZ
History
Create componentJun 24, 2013
Initial releaseJul 17, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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 12.01Clc1cc2c(cc1)nc3c2CCCC3C(=O)N
CACTVS 3.385NC(=O)[CH]1CCCc2c1[nH]c3ccc(Cl)cc23
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)c3c([nH]2)C(CCC3)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)[C@H]1CCCc2c1[nH]c3ccc(Cl)cc23
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)c3c([nH]2)[C@H](CCC3)C(=O)N

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InChI

InChI 1.03InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m0/s1

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InChIKey

InChI 1.03FUZYTVDVLBBXDL-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
OpenEye OEToolkits 1.9.2(1S)-6-chloranyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

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PDB entries

Showing all 6 items

PDB-4buz:
SIR2 COMPLEX STRUCTURE MIXTURE OF EX-527 INHIBITOR AND REACTION PRODUCTS OR OF REACTION SUBSTRATES P53 PEPTIDE AND NAD

PDB-4bv2:
CRYSTAL STRUCTURE OF SIR2 IN COMPLEX WITH THE INHIBITOR EX-527, 2'-O-ACETYL-ADP-RIBOSE AND DEACETYLATED P53-PEPTIDE

PDB-4bv3:
CRYSTAL STRUCTURE OF SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND NAD

PDB-4bvb:
CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND ADP-RIBOSE

PDB-4bvh:
CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND 2'-O-ACETYL-ADP-RIBOSE

PDB-5d7p:
Crystal structure of human Sirt2 in complex with ADPR and EX-243

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