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KRZ : Summary
Code
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KRZ
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One-letter code
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X
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Molecule name
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(2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid
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Systematic names
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Formula
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C20 H25 I N4 O9
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Formal charge
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0
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Molecular weight
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592.338 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OC(=O)CC[CH](NC(=O)NCC[CH](NC(=O)CCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C(=O)NCCC(=O)NC(CCNC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)I |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C(=O)NCCC(=O)N[C@@H](CCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)I |
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IUPAC InChI | InChI=1S/C20H25IN4O9/c21-12-3-1-11(2-4-12)17(29)22-10-8-15(26)24-14(19(32)33)7-9-23-20(34)25-13(18(30)31)5-6-16(27)28/h1-4,13-14H,5-10H2,(H,22,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)(H2,23,25,34)/t13-,14-/m0/s1 |
IUPAC InChI key | GMICYHSMDRPTBB-KBPBESRZSA-N |
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wwPDB Information |
Atom count
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59 (34 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2019-06-19
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Last modified at
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2020-05-08
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Status
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Released
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Obsoleted
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Not Assigned
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