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- ChemComp-PYW: Pyridomycin -

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Basic information

EntryDatabase: PDB chemical components / ID: PYW
NameName: Pyridomycin

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Chemical information

Composition
Formula: C27H32N4O8 / Number of atoms: 71 / Formula weight: 540.565 / Formal charge: 0
Others

4bge

Type: non-polymer / PDB classification: HETAIN / Three letter code: PYW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BGE
History
Create componentMar 26, 2013
Initial releaseDec 4, 2013
Other modificationApr 29, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C1OC(C(C(=O)NC(C(O)C(C(=O)O/C1=C(/C)CC)C)Cc2cccnc2)NC(=O)c3ncccc3O)C
CACTVS 3.370CCC(C)=C1OC(=O)[CH](C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c3ncccc3O)[CH](C)OC1=O
OpenEye OEToolkits 1.7.6CCC(=C1C(=O)OC(C(C(=O)NC(C(C(C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3c(cccn3)O)C)C

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SMILES CANONICAL

CACTVS 3.370CCC(\C)=C1/OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC1=O
OpenEye OEToolkits 1.7.6CC/C(=C\1/C(=O)O[C@@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3c(cccn3)O)C)/C

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InChI

InChI 1.03InChI=1S/C27H32N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13,15-16,18,20,22,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/b23-14-/t15-,16-,18+,20+,22+/m1/s1

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InChIKey

InChI 1.03WHIKSLGSXKIHCA-IGCCMALHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2Z,5R,6S,9S,10S,11R)-2-(butan-2-ylidene)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]-3-hydroxypyridine-2-carboxamide
OpenEye OEToolkits 1.7.6N-[(2Z,5R,6S,9S,10S,11R)-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-oxidanyl-pyridine-2-carboxamide

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PDB entries

Showing all 2 items

PDB-4bge:
Crystal structure of InhA(S94A) mutant in complex with pyridomycin

PDB-4bii:
How nature bridges the gap: Crystallographic elucidation of pyridomycin binding to InhA

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