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NRJ : Summary
Code
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NRJ
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One-letter code
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X
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Molecule name
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methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
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Systematic names
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Formula
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C28 H28 Cl N5 O5
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Formal charge
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0
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Molecular weight
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550.005 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c3cc(cc4NC(CCC=CCC(N1C(OC(CC1)c2cccc(Cl)c2)=O)c5nc(c34)cn5)=O)NC(OC)=O |
SMILES
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CACTVS |
3.385 |
COC(=O)Nc1ccc2c(NC(=O)CCC=CC[CH](N3CC[CH](OC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
COC(=O)Nc1ccc-2c(c1)NC(=O)CCC=CCC(c3[nH]cc2n3)N4CCC(OC4=O)c5cccc(c5)Cl |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)Nc1ccc2c(NC(=O)CC/C=C/C[C@H](N3CC[C@@H](OC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
COC(=O)Nc1ccc-2c(c1)NC(=O)CC/C=C/C[C@@H](c3[nH]cc2n3)N4CC[C@@H](OC4=O)c5cccc(c5)Cl |
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IUPAC InChI | InChI=1S/C28H28ClN5O5/c1-38-27(36)31-19-10-11-20-21(15-19)32-25(35)9-4-2-3-8-23(26-30-16-22(20)33-26)34-13-12-24(39-28(34)37)17-6-5-7-18(29)14-17/h2-3,5-7,10-11,14-16,23-24H,4,8-9,12-13H2,1H3,(H,30,33)(H,31,36)(H,32,35)/b3-2+/t23-,24+/m0/s1 |
IUPAC InChI key | ZRELHZVMHRERCT-KXHVVKIWSA-N |
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wwPDB Information |
Atom count
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67 (39 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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2019-05-24
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Last modified at
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2019-09-13
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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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