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19L : Summary
Code
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19L
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One-letter code
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X
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Molecule name
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(2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
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Systematic names
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Formula
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C21 H20 N8 O6
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Formal charge
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0
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Molecular weight
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480.434 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.370 |
NC1=NC(=O)c2ncc(nc2N1)C(=O)N[CH](CO)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CO)NC(=O)c3cnc4c(n3)NC(=NC4=O)N |
Canonical SMILES
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CACTVS |
3.370 |
NC1=NC(=O)c2ncc(nc2N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)c3cnc4c(n3)NC(=NC4=O)N |
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IUPAC InChI | InChI=1S/C21H20N8O6/c22-21-28-16-15(19(33)29-21)24-7-13(25-16)17(31)27-14(8-30)18(32)26-12(20(34)35)5-9-6-23-11-4-2-1-3-10(9)11/h1-4,6-7,12,14,23,30H,5,8H2,(H,26,32)(H,27,31)(H,34,35)(H3,22,25,28,29,33)/t12-,14-/m0/s1 |
IUPAC InChI key | PVENGVGTXKBGQJ-JSGCOSHPSA-N |
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wwPDB Information |
Atom count
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55 (35 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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peptide-like
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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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2012-11-09
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Last modified at
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2012-12-21
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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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