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989 : Summary
Code
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989
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One-letter code
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X
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Molecule name
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2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALEN-1-YL]-OXALYL-AMINO}-BENZOIC ACID
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Systematic names
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Formula
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C29 H31 N3 O7
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Formal charge
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0
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Molecular weight
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533.572 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(c2c1ccccc1c(cc2)CC(C(=O)NCCCCC)NC(=O)C)c3ccccc3C(=O)O)C(=O)O |
SMILES
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CACTVS |
3.341 |
CCCCCNC(=O)[CH](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)NC(C)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCNC(=O)C(Cc1ccc(c2c1cccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)C |
Canonical SMILES
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CACTVS |
3.341 |
CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)NC(C)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCNC(=O)[C@H](Cc1ccc(c2c1cccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)C |
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IUPAC InChI | InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1 |
IUPAC InChI key | UESXELNYBIOROE-QHCPKHFHSA-N |
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wwPDB Information |
Atom count
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70 (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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2003-01-30
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Last modified at
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2020-05-26
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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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