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- ChemComp-700: [5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE-3-CARBOXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 700
NameName: [5-chloro-1H-indol-2-carbonyl-phenylalaninyl]-azetidine-3-carboxylic acid
Synonyms: CP403700; (S)-1-{2-[(5-CHLORO-1H-INDOLE-2-CARBONYL)-AMINO]-3-PHENYL-PROPIONYL}-AZETIDINE-3-CARBOXYLATE

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Chemical information

Composition
Formula: C22H20ClN3O4 / Number of atoms: 50 / Formula weight: 425.865 / Formal charge: 0
Others

1exv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 700 / Model coordinates PDB-ID: 1EXV
History
Create componentMay 9, 2000
Modify descriptorJun 4, 2011
Modify synonymsDec 17, 2019
Modify synonymsJan 25, 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 10.04O=C(O)C4CN(C(=O)C(NC(=O)c2cc1cc(Cl)ccc1n2)Cc3ccccc3)C4
CACTVS 3.341OC(=O)[CH]1CN(C1)C(=O)[CH](Cc2ccccc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)N2CC(C2)C(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H]1CN(C1)C(=O)[C@H](Cc2ccccc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)N2CC(C2)C(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl

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InChI

InChI 1.03InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1

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InChIKey

InChI 1.03RONLONYAIBUEKT-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{N-[(5-chloro-1H-indol-2-yl)carbonyl]-L-phenylalanyl}azetidine-3-carboxylic acid
OpenEye OEToolkits 1.5.01-[(2S)-2-[(5-chloro-1H-indol-2-yl)carbonylamino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid

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PDB entries

Showing all 5 items

PDB-1exv:
HUMAN LIVER GLYCOGEN PHOSPHORYLASE A COMPLEXED WITH GLCNAC AND CP-403,700

PDB-1l5q:
Human liver glycogen phosphorylase a complexed with caffeine, N-Acetyl-beta-D-glucopyranosylamine, and CP-403700

PDB-1l5r:
Human liver glycogen phosphorylase a complexed with riboflavin, N-Acetyl-beta-D-Glucopyranosylamine and CP-403,700

PDB-1l5s:
Human liver glycogen phosphorylase complexed with uric acid, N-Acetyl-beta-D-glucopyranosylamine, and CP-403,700

PDB-1l7x:
Human liver glycogen phosphorylase b complexed with caffeine, N-acetyl-beta-D-glucopyranosylamine, and CP-403,700

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