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7CU : Summary
Code ![](/pdbe/static/images/help.png)
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7CU
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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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5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine-2-carboxamide
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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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C16 H18 N6 O
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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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310.354 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(ncc(nc1c2cc3c(n2)cccc3)NCC(C)N)C(=O)N |
SMILES
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CACTVS |
3.385 |
C[CH](N)CNc1cnc(C(N)=O)c(n1)c2[nH]c3ccccc3c2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(CNc1cnc(c(n1)c2cc3ccccc3[nH]2)C(=O)N)N |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](N)CNc1cnc(C(N)=O)c(n1)c2[nH]c3ccccc3c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@@H](CNc1cnc(c(n1)c2cc3ccccc3[nH]2)C(=O)N)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H18N6O/c1-9(17)7-19-13-8-20-15(16(18)23)14(22-13)12-6-10-4-2-3-5-11(10)21-12/h2-6,8-9,21H,7,17H2,1H3,(H2,18,23)(H,19,22)/t9-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NYYIGJQYEWZYJP-VIFPVBQESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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41 (23 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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NON-POLYMER
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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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2016-10-05
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Last modified at ![](/pdbe/static/images/help.png)
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2017-01-06
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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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