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- ChemComp-P5L: (1S,4R,5S,6R,7S,9S,10S,11S,13S,14R)-9-[(2S,3S,4R,5R)-5-(2,4-dioxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: P5L
NameName: (1S,4R,5S,6R,7S,9S,10S,11S,13S,14R)-9-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-14-(hexadecanoyloxy)-5,6,13-trihydroxy-8,16-dioxa-2,11-diazatricyclo[9. ...Name: (1S,4R,5S,6R,7S,9S,10S,11S,13S,14R)-9-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-14-(hexadecanoyloxy)-5,6,13-trihydroxy-8,16-dioxa-2,11-diazatricyclo[9.3.1.1~4,7~]hexadecane-10-carboxylic acid
Synonyms: sphaerimicin analogue

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Chemical information

Composition
Formula: C37H60N4O14 / Number of atoms: 115 / Formula weight: 784.891 / Formal charge: 0
Others

8cxr

Type: non-polymer / PDB classification: HETAIN / Three letter code: P5L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CXR
History
Create componentMay 25, 2022
Initial releaseMar 29, 2023
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

ACDLabs 12.01O=C1C=CN(C(=O)N1)C1OC(C2OC3OC(CNC4CN(CC(O)C4OC(=O)CCCCCCCCCCCCCCC)C2C(=O)O)C(O)C3O)C(O)C1O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[CH]1[CH](O)C[N]2C[CH]1NC[CH]3O[CH](O[CH]([CH]4O[CH]([CH](O)[CH]4O)N5C=CC(=O)NC5=O)[CH]2C(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC1C2CN(CC1O)C(C(OC3C(C(C(O3)CN2)O)O)C4C(C(C(O4)N5C=CC(=O)NC5=O)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)C[N@@]2C[C@@H]1NC[C@H]3O[C@@H](O[C@H]([C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(=O)NC5=O)[C@H]2C(O)=O)[C@H](O)[C@@H]3O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]2C[N@@](C[C@@H]1O)[C@@H]([C@H](O[C@H]3[C@@H]([C@@H]([C@H](O3)CN2)O)O)[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C37H60N4O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(44)53-31-21-19-40(20-22(31)42)26(35(49)50)32(55-36-30(48)27(45)23(52-36)18-38-21)33-28(46)29(47)34(54-33)41-17-16-24(43)39-37(41)51/h16-17,21-23,26-34,36,38,42,45-48H,2-15,18-20H2,1H3,(H,49,50)(H,39,43,51)/t21-,22-,23+,26-,27+,28-,29+,30+,31+,32-,33-,34+,36-/m0/s1

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InChIKey

InChI 1.03COFIPAYOUOZUCF-CYMFUPBNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,4R,5S,6R,7S,9S,10S,11S,13S,14R)-9-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-14-(hexadecanoyloxy)-5,6,13-trihydroxy-8,16-dioxa-2,11-diazatricyclo[9.3.1.1~4,7~]hexadecane-10-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{S},4~{R},5~{S},6~{R},7~{S},9~{S},10~{S},11~{S},13~{S},14~{R})-9-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-14-hexadecanoyloxy-5,6,13-tris(oxidanyl)-8,16-dioxa-2,11-diazatricyclo[9.3.1.1^{4,7}]hexadecane-10-carboxylic acid

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PDB entries

Showing all 1 items

PDB-8cxr:
Crystal structure of MraY bound to a sphaerimicin analogue

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