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19M : Summary
Code ![](/pdbe/static/images/help.png)
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19M
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C27 H26 N8 O6
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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558.545 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.370 |
NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](Cc4ccccc4)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)NC(=NC4=O)N |
Canonical SMILES
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CACTVS |
3.370 |
NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)NC(=NC4=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H26N8O6/c28-27-34-22-21(25(39)35-27)29-13-19(32-22)23(37)30-14-20(36)31-17(11-15-7-3-1-4-8-15)24(38)33-18(26(40)41)12-16-9-5-2-6-10-16/h1-10,13,17-18H,11-12,14H2,(H,30,37)(H,31,36)(H,33,38)(H,40,41)(H3,28,32,34,35,39)/t17-,18-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ANWDLDKKFUMOHP-ROUUACIJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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67 (41 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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peptide-like
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2012-11-09
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Last modified at ![](/pdbe/static/images/help.png)
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2012-12-21
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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