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- ChemComp-ANT: ANTHRAMYCIN -

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Basic information

EntryDatabase: PDB chemical components / ID: ANT
NameName: anthramycin
Commentantitumor, antibiotic*YM

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Chemical information

Composition
Formula: C16H17N3O4 / Number of atoms: 40 / Formula weight: 315.324 / Formal charge: 0
Others

274d

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: ANT / Model coordinates PDB-ID: 274D
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / NMRShiftDB / 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(N)\C=C\C3=CN2C(=O)c1c(c(O)c(cc1)C)NC(O)C2C3
CACTVS 3.341Cc1ccc2C(=O)N3C=C(C[CH]3[CH](O)Nc2c1O)C=CC(N)=O
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1O)NC(C3CC(=CN3C2=O)C=CC(=O)N)O

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SMILES CANONICAL

CACTVS 3.341Cc1ccc2C(=O)N3C=C(C[C@H]3[C@H](O)Nc2c1O)\C=C\C(N)=O
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1O)N[C@H]([C@@H]3CC(=CN3C2=O)\C=C\C(=O)N)O

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InChI

InChI 1.03InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/b5-3+/t11-,15-/m0/s1

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InChIKey

InChI 1.03VGQOVCHZGQWAOI-HYUHUPJXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-3-[(11S,11aS)-9,11-dihydroxy-8-methyl-5-oxo-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide
OpenEye OEToolkits 1.5.0(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[5,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide

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PDB entries

Showing all 1 items

PDB-274d:
CRYSTAL STRUCTURE OF A COVALENT DNA-DRUG ADDUCT: ANTHRAMYCIN BOUND TO C-C-A-A-C-G-T-T-G-G, AND A MOLECULAR EXPLANATION OF SPECIFICITY

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