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FRL : Summary
Code
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FRL
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One-letter code
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X
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Molecule name
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1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
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Synonyms
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FR266364
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Systematic names
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Formula
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C22 H21 Cl N4 O3
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Formal charge
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0
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Molecular weight
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424.88 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(N)c1ncn(c1)C(C(O)C)CCc2cccc3nc(oc23)c4ccc(Cl)cc4 |
SMILES
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CACTVS |
3.341 |
C[CH](O)[CH](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](O)[C@H](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H](C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O |
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IUPAC InChI | InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1 |
IUPAC InChI key | SMFRBBHLVBWHGB-DJJJIMSYSA-N |
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wwPDB Information |
Atom count
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51 (30 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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2005-02-07
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Last modified at
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2021-03-01
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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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