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0Y8 : Summary
Code
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0Y8
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One-letter code
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P
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Molecule name
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(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
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Systematic names
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Formula
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C14 H13 Br N2 O3
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Formal charge
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0
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Molecular weight
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337.169 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C3NCC(Oc1nccc2c1cc(Br)cc2)C3 |
SMILES
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CACTVS |
3.370 |
OC(=O)[CH]1C[CH](CN1)Oc2nccc3ccc(Br)cc23 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(cc2c1ccnc2OC3CC(NC3)C(=O)O)Br |
Canonical SMILES
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CACTVS |
3.370 |
OC(=O)[C@@H]1C[C@H](CN1)Oc2nccc3ccc(Br)cc23 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(cc2c1ccnc2O[C@@H]3C[C@H](NC3)C(=O)O)Br |
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IUPAC InChI | InChI=1S/C14H13BrN2O3/c15-9-2-1-8-3-4-16-13(11(8)5-9)20-10-6-12(14(18)19)17-7-10/h1-5,10,12,17H,6-7H2,(H,18,19)/t10-,12+/m1/s1 |
IUPAC InChI key | AXTJAJXOHLUNEA-PWSUYJOCSA-N |
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wwPDB Information |
Atom count
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33 (20 without Hydrogen)
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Polymer type
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Amino Acid
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Type description
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L-PEPTIDE LINKING
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Type code
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ATOMP
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Is modified
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Yes
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Standard parent
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PRO
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Defined at
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2012-09-12
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Last modified at
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2023-11-03
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Status
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Released
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Obsoleted
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Not Assigned
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