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- ChemComp-SMW: (2S)-2-amino-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SMW
NameName: (2S)-2-amino-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-dihydroxy- ...Name: (2S)-2-amino-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-dihydroxy-lambda^5-phosphanyl]oxy-propanoic acid
Synonyms: (2~{S})-2-azanyl-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[(2~{R})-2,3-bis[[(~{Z})-octadec-9- ...Synonyms: (2~{S})-2-azanyl-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[(2~{R})-2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propoxy]-bis(oxidanyl)-$l^{5}-phosphanyl]oxy-propanoic acid

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Chemical information

Composition
Formula: C51H92N4O18P2 / Number of atoms: 167 / Formula weight: 1111.24 / Formal charge: 0
Others

7b1m
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: SMW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B1M
History
Create componentNov 25, 2020
Modify synonymsSep 17, 2021
Initial releaseDec 8, 2021
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

CACTVS 3.385CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(O)(OC[CH](N)C(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 2.0.7CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(O)(OCC(C(=O)O)N)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)(OC[C@H](N)C(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 2.0.7CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(O)(O)(OC[C@@H](C(=O)O)N)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

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InChI

InChI 1.03InChI=1S/C51H92N4O18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(56)67-37-41(71-46(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-69-75(65,66,70-39-42(52)50(60)61)73-74(63,64)68-40-43-47(58)48(59)49(72-43)55-36-35-44(53)54-51(55)62/h17-20,35-36,41-43,47-49,58-59,65-66H,3-16,21-34,37-40,52H2,1-2H3,(H,60,61)(H,63,64)(H2,53,54,62)/b19-17-,20-18-/t41-,42+,43-,47-,48-,49-/m1/s1

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InChIKey

InChI 1.03SMGJVPWANUHLFX-OTXLWCCGSA-N

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PDB entries

Showing all 1 items

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

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