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- ChemComp-7CK: 7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]c... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7CK
NameName: 7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
Synonyms: 7-HYDROXY-12,13-DIHYDRO-6H-INDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5-CARBOXYLIC ACID

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Chemical information

Composition
Formula: C21H13N3O3 / Number of atoms: 40 / Formula weight: 355.346 / Formal charge: 0
Others

2r0g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7CK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R0G
History
Create componentSep 6, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(O)c5c4c1c6c(nc1c3c(c2ccccc2n3)c4c(O)n5)cccc6
CACTVS 3.341OC(=O)c1[nH]c(O)c2c3c([nH]c4ccccc34)c5[nH]c6ccccc6c5c12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)c([nH]c4C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1[nH]c(O)c2c3c([nH]c4ccccc34)c5[nH]c6ccccc6c5c12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)c([nH]c4C(=O)O)O

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InChI

InChI 1.03InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27)

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InChIKey

InChI 1.03LTOZELYBRTWMHC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-2r0g:
Chromopyrrolic acid-soaked RebC with bound 7-carboxy-K252c

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