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- ChemComp-SA3: 2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13-TETRAHYDROIND... -

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Basic information

EntryDatabase: PDB chemical components / ID: SA3
NameName: 2,10-dihydroxy-12-(beta-D-glucopyranosyl)-6,7,12,13-tetrahydroindolo[2,3-A]pyrrolo[3,4-C]carbazole-5,7-dione

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Chemical information

Composition
Formula: C26H21N3O9 / Number of atoms: 59 / Formula weight: 519.46 / Formal charge: 0
Others

1seu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SA3 / Model coordinates PDB-ID: 1SEU
History
Create componentMay 25, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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=C2c1c6c(c4c(c1C(=O)N2)c3ccc(O)cc3n4)n(c5cc(O)ccc56)C7OC(C(O)C(O)C7O)CO
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2c3cc(O)ccc3c4c2c5[nH]c6cc(O)ccc6c5c7C(=O)NC(=O)c47
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)[nH]c3c2c4c(c5c3n(c6c5ccc(c6)O)C7C(C(C(C(O7)CO)O)O)O)C(=O)NC4=O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n2c3cc(O)ccc3c4c2c5[nH]c6cc(O)ccc6c5c7C(=O)NC(=O)c47
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)[nH]c3c2c4c(c5c3n(c6c5ccc(c6)O)C7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)NC4=O

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InChI

InChI 1.03InChI=1S/C26H21N3O9/c30-7-14-21(33)22(34)23(35)26(38-14)29-13-6-9(32)2-4-11(13)16-18-17(24(36)28-25(18)37)15-10-3-1-8(31)5-12(10)27-19(15)20(16)29/h1-6,14,21-23,26-27,30-35H,7H2,(H,28,36,37)/t14-,21-,22+,23-,26?/m1/s1

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InChIKey

InChI 1.03URWNZLQOQBNPOF-FQCBRIBZSA-N

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SYSTEMATIC NAME

ACDLabs 10.0412-alpha-D-glucopyranosyl-2,10-dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione

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PDB entries

Showing all 1 items

PDB-1seu:
Human DNA Topoisomerase I (70 Kda) In Complex With The Indolocarbazole SA315F and Covalent Complex With A 22 Base Pair DNA Duplex

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