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0LA : Summary
Code
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0LA
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One-letter code
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X
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Molecule name
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(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid
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Systematic names
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Formula
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C15 H12 Cl N O2
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Formal charge
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0
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Molecular weight
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273.714 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)C(c3ccc2c1cc(Cl)ccc1nc2c3)C |
SMILES
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CACTVS |
3.385 |
C[CH](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@@H](c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O |
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IUPAC InChI | InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1 |
IUPAC InChI key | PUXBGTOOZJQSKH-QMMMGPOBSA-N |
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wwPDB Information |
Atom count
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31 (19 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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2012-02-13
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Last modified at
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2020-06-17
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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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