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PBB : Summary
Code
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PBB
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One-letter code
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C
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Molecule name
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S-(4-BROMOBENZYL)CYSTEINE
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Systematic names
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Formula
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C10 H12 Br N O2 S
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Formal charge
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0
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Molecular weight
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290.177 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Brc1ccc(cc1)CSCC(C(=O)O)N |
SMILES
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CACTVS |
3.341 |
N[CH](CSCc1ccc(Br)cc1)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CSCC(C(=O)O)N)Br |
Canonical SMILES
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CACTVS |
3.341 |
N[C@@H](CSCc1ccc(Br)cc1)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CSC[C@@H](C(=O)O)N)Br |
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IUPAC InChI | InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1 |
IUPAC InChI key | QZGWXEMBSFZEBK-VIFPVBQESA-N |
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wwPDB Information |
Atom count
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27 (15 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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CYS
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Defined at
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1999-07-08
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Last modified at
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2011-06-04
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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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