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- ChemComp-NRB: NARBOMYCIN -

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Basic information

EntryDatabase: PDB chemical components / ID: NRB
NameName: narbomycin

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Chemical information

Composition
Formula: C28H47NO7 / Number of atoms: 83 / Formula weight: 509.675 / Formal charge: 0
Others

2c7x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NRB / Model coordinates PDB-ID: 2C7X
History
Create componentNov 29, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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=C2C(C(OC1OC(CC(N(C)C)C1O)C)C(C)CC(C(=O)C=CC(C)C(OC(=O)C2C)CC)C)C
CACTVS 3.341CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]1C
OpenEye OEToolkits 1.5.0CCC1C(C=CC(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)C

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SMILES CANONICAL

CACTVS 3.341CC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
OpenEye OEToolkits 1.5.0CC[C@@H]1[C@@H](\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C

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InChI

InChI 1.03InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/b12-11+/t15-,16-,17+,18+,19-,20-,21-,23-,25-,26+,28-/m1/s1

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InChIKey

InChI 1.03OXFYAOOMMKGGAI-ZMIJTAGNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-2,4,10-trioxooxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-L-lyxo-hexopyranoside
OpenEye OEToolkits 1.5.0(3R,5S,6S,7S,9R,11E,13R,14R)-6-[(2R,3R,4R,6S)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

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PDB entries

Showing all 3 items

PDB-2c7x:
Crystal structure of narbomycin-bound cytochrome P450 PikC (CYP107L1)

PDB-2vzm:
Crystal structure of the narbomycin-bound PikC D50N mutant

PDB-8gue:
Crystal Structure of narbomycin-bound cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238

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