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C2Q : Summary
Code
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C2Q
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One-letter code
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X
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Molecule name
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[(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
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Systematic names
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Formula
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C22 H23 N2 O3 S
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Formal charge
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1
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Molecular weight
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395.495 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ccc(c2c1cccc2)CC3=CC(=O)N4C(CSC4=C3[NH+](C)C)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ccc(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3[NH+](C)C)C(=O)O |
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IUPAC InChI | InChI=1S/C22H22N2O3S/c1-13-8-9-14(17-7-5-4-6-16(13)17)10-15-11-19(25)24-18(22(26)27)12-28-21(24)20(15)23(2)3/h4-9,11,18H,10,12H2,1-3H3,(H,26,27)/p+1/t18-/m0/s1 |
IUPAC InChI key | JKRFTQGEDGJQEE-SFHVURJKSA-O |
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wwPDB Information |
Atom count
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51 (28 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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2017-11-08
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Last modified at
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2018-04-27
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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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