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4D7 : Summary
Code
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4D7
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One-letter code
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X
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Molecule name
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3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine
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Systematic names
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Formula
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C16 H15 N3 O4
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Formal charge
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0
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Molecular weight
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313.308 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
11.02 |
O=C(NC(C(=O)O)Cc2nc1ccccc1n2)c3c(occ3)C |
SMILES
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CACTVS |
3.352 |
Cc1occc1C(=O)N[CH](Cc2[nH]c3ccccc3n2)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1c(cco1)C(=O)NC(Cc2[nH]c3ccccc3n2)C(=O)O |
Canonical SMILES
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CACTVS |
3.352 |
Cc1occc1C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1c(cco1)C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(=O)O |
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IUPAC InChI | InChI=1S/C16H15N3O4/c1-9-10(6-7-23-9)15(20)19-13(16(21)22)8-14-17-11-4-2-3-5-12(11)18-14/h2-7,13H,8H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t13-/m1/s1 |
IUPAC InChI key | IBXZTXVMQARJHH-CYBMUJFWSA-N |
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wwPDB Information |
Atom count
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38 (23 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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2009-10-22
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Last modified at
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2020-06-17
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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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