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- ChemComp-58A: 5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 58A
NameName: 5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
Synonyms: cytidinediphosphate-dioleoylglycerol; CDP-1,2-dioleoyl-sn-glycerol

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Chemical information

Composition
Formula: C48H85N3O15P2 / Number of atoms: 153 / Formula weight: 1006.147 / Formal charge: 0
Others

5d92

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 58A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D92
History
Create componentAug 19, 2015
Initial releaseNov 4, 2015
Modify synonymsMay 26, 2020
Modify synonymsJul 2, 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 12.01O=C1N(C=CC(=N1)N)C2OC(C(C2O)O)COP(=O)(O)OP(O)(OCC(COC(CCCCCCC\C=C\CCCCCCCC)=O)OC(CCCCCCCC=[C@H]CCCCCCCC)=O)=O
CACTVS 3.385CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCC\C=C\CCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCC=CCCCCCCCC

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InChI

InChI 1.03InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h17-20,35-36,40-41,45-47,54-55H,3-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b19-17+,20-18+/t40-,41-,45-,46-,47-/m1/s1

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InChIKey

InChI 1.03WVVFFOKRFKIBHD-ZIPNUMAKSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
OpenEye OEToolkits 1.9.2[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-octadec-9-enoyloxy-propyl] (E)-octadec-9-enoate

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PDB entries

Showing all 6 items

PDB-5d92:
Structure of a phosphatidylinositolphosphate (PIP) synthase from Renibacterium Salmoninarum

PDB-7b1k:
Crystal structure of phosphatidyl serine synthase (PSS) in the closed conformation with bound citrate.

PDB-7b1l:
Crystal structure of phosphatidyl serine synthase (PSS) in the closed conformation with bound citrate.

PDB-7b1n:
Crystal structure of phosphatidyl serine synthase (PSS) in the closed conformation with bound citrate.

PDB-7drk:
Crystal structure of phosphatidylglycerol phosphate synthase in complex with cytidine diphosphate-diacylglycerol

PDB-7pow:
Crystal structure of phosphatidyl serine synthase (PSS) in transition state.

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