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- ChemComp-KAL: Kalimantacin -

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Basic information

EntryDatabase: PDB chemical components / ID: KAL
NameName: Kalimantacin / Synonyms: batumin

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Chemical information

Composition
Formula: C30H48N2O7 / Number of atoms: 87 / Formula weight: 548.711 / Formal charge: 0
Others

6qiw
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KAL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QIW
History
Create componentJan 21, 2019
Initial releaseApr 1, 2020
Modify synonymsMar 1, 2021
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

CACTVS 3.385C[CH](CC=CC=CCCC(=C)C[CH](C)CC(C)=CC(O)=O)CC(=O)C[CH](O)CNC(=O)[CH](C)[CH](C)OC(N)=O
OpenEye OEToolkits 2.0.6CC(CC=CC=CCCC(=C)CC(C)CC(=CC(=O)O)C)CC(=O)CC(CNC(=O)C(C)C(C)OC(=O)N)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](C\C=C\C=C/CCC(=C)C[C@@H](C)C\C(C)=C\C(O)=O)CC(=O)C[C@@H](O)CNC(=O)[C@H](C)[C@@H](C)OC(N)=O
OpenEye OEToolkits 2.0.6C[C@@H](C/C=C/C=C\CCC(=C)C[C@@H](C)C/C(=C/C(=O)O)/C)CC(=O)C[C@H](CNC(=O)[C@H](C)[C@@H](C)OC(=O)N)O

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InChI

InChI 1.03InChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7-,11-9+,23-17+/t21-,22+,24+,25+,27+/m0/s1

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InChIKey

InChI 1.03GENAAYFYLGYPIQ-DPTWSAQQSA-N

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PDB entries

Showing all 1 items

PDB-6tbb:
Crystal structure of S. aureus FabI in complex with NADPH and kalimantacin A (batumin)

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