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5PI : Summary
Code ![](/pdbe/static/images/help.png)
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5PI
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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-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-L-GLUTAMAMIDE
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Synonyms ![](/pdbe/static/images/help.png)
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2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE
1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
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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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C29 H39 N7 O6 S
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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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613.728 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 |
10.04 |
O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC)Cc3c2cc(OCCC)ccc2nc3)CCC(=O)N |
SMILES
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CACTVS |
3.341 |
CCCOc1ccc2[nH]cc(C[CH](N[S](=O)(=O)CC)C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N)c2c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCOc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N)NS(=O)(=O)CC |
Canonical SMILES
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CACTVS |
3.341 |
CCCOc1ccc2[nH]cc(C[C@@H](N[S](=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCOc1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N)NS(=O)(=O)CC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UHMORXPPNXDKHY-LOSJGSFVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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82 (43 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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2004-12-17
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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