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- ChemComp-Z99: 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine -

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Basic information

EntryDatabase: PDB chemical components / ID: Z99
NameName: 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine
Synonyms: (1S,2S)-2-[(2S)-2-amino-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid

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Chemical information

Composition
Formula: C20H19NO5 / Number of atoms: 45 / Formula weight: 353.369 / Formal charge: 0
Others

3ks9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z99 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KS9
History
Create componentDec 1, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 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 3.352N[C](CC1c2ccccc2Oc3ccccc13)([CH]4C[CH]4C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C(c3ccccc3O2)CC(C4CC4C(=O)O)(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.352N[C@@](CC1c2ccccc2Oc3ccccc13)([C@H]4C[C@@H]4C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C(c3ccccc3O2)C[C@]([C@H]4C[C@@H]4C(=O)O)(C(=O)O)N

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InChI

InChI 1.03InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1

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InChIKey

InChI 1.03VLZBRVJVCCNPRJ-KPHUOKFYSA-N

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