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PB1 : Summary
Code
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PB1
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One-letter code
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X
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Molecule name
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3-(2-AMINOETHYL)-4-(AMINOMETHYL)HEPTANEDIOIC ACID
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Systematic names
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Formula
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C10 H20 N2 O4
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Formal charge
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0
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Molecular weight
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232.277 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)CCC(CN)C(CCN)CC(=O)O |
SMILES
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CACTVS |
3.341 |
NCC[CH](CC(O)=O)[CH](CN)CCC(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(CC(=O)O)C(CN)C(CCN)CC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
NCC[C@H](CC(O)=O)[C@@H](CN)CCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C(CC(=O)O)[C@H](CN)[C@H](CCN)CC(=O)O |
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IUPAC InChI | InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1 |
IUPAC InChI key | QMRGRIXXWLVLTR-HTQZYQBOSA-N |
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wwPDB Information |
Atom count
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36 (16 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2003-07-01
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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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