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- ChemComp-EBO: (2~{S})-2-azanyl-4-[(3~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(pho... -

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Basic information

EntryDatabase: PDB chemical components / ID: EBO
NameName: (2~{S})-2-azanyl-4-[(3~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonomethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-4-oxidanylidene-butyl]sulfanyl-butanoic acid

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Chemical information

Composition
Formula: C16H24N3O8PS / Number of atoms: 53 / Formula weight: 449.416 / Formal charge: 0
Others

6lgo

Type: non-polymer / PDB classification: HETAIN / Three letter code: EBO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LGO
History
Create componentDec 6, 2019
Initial releaseDec 9, 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

CACTVS 3.385Cc1ncc(C[P](O)(O)=O)c(C=N[CH](CCSCC[CH](N)C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)CP(=O)(O)O)C=NC(CCSCCC(C(=O)O)N)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(C[P](O)(O)=O)c(C=N[C@@H](CCSCC[C@H](N)C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)CP(=O)(O)O)/C=N/[C@@H](CCSCC[C@@H](C(=O)O)N)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C16H24N3O8PS/c1-9-14(20)11(10(6-18-9)8-28(25,26)27)7-19-13(16(23)24)3-5-29-4-2-12(17)15(21)22/h6-7,12-13,20H,2-5,8,17H2,1H3,(H,21,22)(H,23,24)(H2,25,26,27)/b19-7+/t12-,13-/m0/s1

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InChIKey

InChI 1.03QGHPUHOZHNBFHZ-VNBISDOUSA-N

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PDB entries

Showing all 1 items

PDB-6lgo:
Crystal structure of cystathionine gamma synthase from Xanthomonas oryzae pv. oryzae in complex with homolanthionine

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