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418 : Summary
Code ![](/pdbe/static/images/help.png)
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418
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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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2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZ
OIC ACID METHYL ESTER
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Synonyms ![](/pdbe/static/images/help.png)
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COMPOUND 6
N-(ALLYLOXYCARBONYL)-4-[N-(CARBOXY-FORMYL)-2-(BENZOIC
ACID)-AMINO]-L-PHENYLALANINYL-AMINO-BUTYLOXY-(6-HYDROXY-BENZOIC ACID METHYL ESTER)
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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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C34 H35 N3 O12
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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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677.655 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(O)c1ccccc1N(C(=O)C(=O)O)c2ccc(cc2)CC(NC(=O)OC/C=C)C(=O)NCCCCOc3cccc(O)c3C(=O)OC |
SMILES
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CACTVS |
3.341 |
COC(=O)c1c(O)cccc1OCCCCNC(=O)[CH](Cc2ccc(cc2)N(C(=O)C(O)=O)c3ccccc3C(O)=O)NC(=O)OCC=C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COC(=O)c1c(cccc1OCCCCNC(=O)C(Cc2ccc(cc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)OCC=C)O |
Canonical SMILES
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CACTVS |
3.341 |
COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(C(=O)C(O)=O)c3ccccc3C(O)=O)NC(=O)OCC=C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COC(=O)c1c(cccc1OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)OCC=C)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JTJBRKLISQICDU-DEOSSOPVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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84 (49 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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2003-06-05
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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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