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4PQ : Summary
Code
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4PQ
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One-letter code
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W
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Molecule name
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5-hydroxy-L-tryptophan
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Synonyms
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Oxitriptan
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Systematic names
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Formula
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C11 H12 N2 O3
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Formal charge
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0
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Molecular weight
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220.225 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
NC(C(=O)O)Cc1cnc2ccc(cc12)O |
SMILES
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CACTVS |
3.385 |
N[CH](Cc1c[nH]c2ccc(O)cc12)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc2c(cc1O)c(c[nH]2)CC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N |
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IUPAC InChI | InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 |
IUPAC InChI key | LDCYZAJDBXYCGN-VIFPVBQESA-N |
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wwPDB Information |
Atom count
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28 (16 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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TRP
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Defined at
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2015-05-01
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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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