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- ChemComp-Y8P: (3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymet... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y8P
NameName: (3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid

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Chemical information

Composition
Formula: C16H25N2O7P / Number of atoms: 51 / Formula weight: 388.353 / Formal charge: 0
Others

7lom

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LOM
History
Create componentFeb 10, 2021
Modify value orderAug 17, 2021
Initial releaseAug 25, 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

ACDLabs 12.01Oc1c(CNC2CC(CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O
CACTVS 3.385C[CH]1CC[CH](C[CH]1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CC(CCC2C)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CC[C@H](C[C@H]1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CC(CC[C@@H]2C)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C16H25N2O7P/c1-9-3-4-11(16(20)21)5-14(9)18-7-13-12(8-25-26(22,23)24)6-17-10(2)15(13)19/h6,9,11,14,18-19H,3-5,7-8H2,1-2H3,(H,20,21)(H2,22,23,24)/t9-,11?,14+/m0/s1

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InChIKey

InChI 1.03VMGXIUNFRDERKW-FGBBXPCBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3R,4S)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.7(3~{R},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7lom:
Ornithine Aminotransferase (OAT) soaked with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclohexene-1-carboxylic acid

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