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C78 : Summary
Code
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C78
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One-letter code
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X
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Molecule name
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[1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC ACID 3-AMINOBENZYLESTER
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Systematic names
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Formula
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C31 H42 N5 O9 P
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Formal charge
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0
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Molecular weight
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659.667 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NC1C(C(=O)N)CCCC1)C4(NC(=O)C(NC(=O)OCc2cccc(N)c2)Cc3ccc(OP(=O)(O)O)cc3)CCCCC4 |
SMILES
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CACTVS |
3.341 |
NC(=O)[CH]1CCCC[CH]1NC(=O)C2(CCCCC2)NC(=O)[CH](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4cccc(N)c4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)N)COC(=O)NC(Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O)NC4CCCCC4C(=O)N |
Canonical SMILES
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CACTVS |
3.341 |
NC(=O)[C@H]1CCCC[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4cccc(N)c4 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)N)COC(=O)N[C@@H](Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H]4CCCC[C@@H]4C(=O)N |
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IUPAC InChI | InChI=1S/C31H42N5O9P/c32-22-8-6-7-21(17-22)19-44-30(40)35-26(18-20-11-13-23(14-12-20)45-46(41,42)43)28(38)36-31(15-4-1-5-16-31)29(39)34-25-10-3-2-9-24(25)27(33)37/h6-8,11-14,17,24-26H,1-5,9-10,15-16,18-19,32H2,(H2,33,37)(H,34,39)(H,35,40)(H,36,38)(H2,41,42,43)/t24-,25+,26-/m0/s1 |
IUPAC InChI key | SLNOMHLVQNIGRT-NXCFDTQHSA-N |
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wwPDB Information |
Atom count
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88 (46 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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1999-07-08
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Last modified at
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2011-06-04
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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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