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GAH : Summary
Code ![](/pdbe/static/images/help.png)
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GAH
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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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N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CYCLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL]CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAMIDE
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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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C38 H61 N11 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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767.961 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 |
O=C(NC(C(=O)NC(C(=O)N)CCCCNC(=[N@H])N)Cc1ccc(O)cc1)C4N(C(=O)C(NC(=O)C2CCC(CNC(=[N@H])N)CC2)CC3CCCCC3)CC4 |
SMILES
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CACTVS |
3.385 |
NC(=N)NCCCC[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH]2CCN2C(=O)[CH](CC3CCCCC3)NC(=O)[CH]4CC[CH](CC4)CNC(N)=N)C(N)=O |
SMILES
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OpenEye OEToolkits |
1.7.5 |
c1cc(ccc1CC(C(=O)NC(CCCCNC(=N)N)C(=O)N)NC(=O)C2CCN2C(=O)C(CC3CCCCC3)NC(=O)C4CCC(CC4)CNC(=N)N)O |
Canonical SMILES
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CACTVS |
3.385 |
NC(=N)NCCCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)[C@H]4CC[C@H](CC4)CNC(N)=N)C(N)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.5 |
[H]/N=C(\N)/NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)C4CCC(CC4)CN/C(=N/[H])/N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25-,26+,28-,29+,30+,31-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PCCHJIAHIWBHDQ-CNXMXSPQSA-N |
Has sub-components![](/pdbe/static/images/help.png) |
029
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02A
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DTY
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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116 (55 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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2004-10-14
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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