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L5A : Summary
Code ![](/pdbe/static/images/help.png)
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L5A
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C16 H20 O4
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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276.328 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O |
SMILES
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CACTVS |
3.385 |
OC(=O)C[CH]1CCC[CH]1Cc2ccc(CC(O)=O)cc2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1CC2CCCC2CC(=O)O)CC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)C[C@@H]1CCC[C@H]1Cc2ccc(CC(O)=O)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C[C@@H]2CCC[C@H]2CC(=O)O)CC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QKXFMUHRVZWRPO-KBPBESRZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (20 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-02-06
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-07
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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