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- ChemComp-CZJ: (3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CZJ
NameName: (3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-ben
Synonyms: novobiocin derivative

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Chemical information

Composition
Formula: C30H38N2O10 / Number of atoms: 80 / Formula weight: 586.63 / Formal charge: 0
Others

6b8b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B8B
History
Create componentOct 9, 2017
Initial releaseDec 6, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01c6c(OC1C(C(C(C(C)(C)O1)OC)OC(=O)N)O)c(c2c(C(=C(C(O2)=O)NC(C35CC4CC(C3)CC(C4)C5)=O)O)c6)C
CACTVS 3.385CO[CH]1[CH](OC(N)=O)[CH](O)[CH](Oc2ccc3C(=C(NC(=O)C45CC6CC(CC(C6)C4)C5)C(=O)Oc3c2C)O)OC1(C)C
OpenEye OEToolkits 2.0.6Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)C34CC5CC(C3)CC(C5)C4)OC6C(C(C(C(O6)(C)C)OC)OC(=O)N)O

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)C45CC6CC(CC(C6)C4)C5)C(=O)Oc3c2C)O)OC1(C)C
OpenEye OEToolkits 2.0.6Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)C34CC5CC(C3)CC(C5)C4)O[C@H]6[C@@H]([C@@H]([C@H](C(O6)(C)C)OC)OC(=O)N)O

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InChI

InChI 1.03InChI=1S/C30H38N2O10/c1-13-18(39-26-21(34)23(41-28(31)37)24(38-4)29(2,3)42-26)6-5-17-20(33)19(25(35)40-22(13)17)32-27(36)30-10-14-7-15(11-30)9-16(8-14)12-30/h5-6,14-16,21,23-24,26,33-34H,7-12H2,1-4H3,(H2,31,37)(H,32,36)/t14-,15+,16-,21-,23+,24-,26-,30-/m1/s1

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InChIKey

InChI 1.03SFCPIJFPMNEBLW-GGTPUZHSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
OpenEye OEToolkits 2.0.6[(3~{R},4~{S},5~{R},6~{R})-6-[3-(1-adamantylcarbonylamino)-8-methyl-4-oxidanyl-2-oxidanylidene-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-5-oxidanyl-oxan-4-yl] carbamate

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PDB entries

Showing all 2 items

PDB-6b8b:
E. coli LptB in complex with ADP and a novobiocin derivative

PDB-6mgf:
untagged, wild-type LptB in complex with ADP

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