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GBZ : Summary
Code
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GBZ
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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-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
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Systematic names
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Formula
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C26 H30 F N5 O9
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Formal charge
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0
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Molecular weight
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575.543 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)N[CH](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c2ccccc2)C(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)N(CCNC(=O)c2ccc(nc2)F)C(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c2ccccc2)C(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)N(CCNC(=O)c2ccc(nc2)F)C(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O |
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IUPAC InChI | InChI=1S/C26H30FN5O9/c27-20-11-9-16(15-29-20)23(36)28-13-14-32(17-5-2-1-3-6-17)21(33)8-4-7-18(24(37)38)30-26(41)31-19(25(39)40)10-12-22(34)35/h1-3,5-6,9,11,15,18-19H,4,7-8,10,12-14H2,(H,28,36)(H,34,35)(H,37,38)(H,39,40)(H2,30,31,41)/t18-,19-/m0/s1 |
IUPAC InChI key | AFDHXMJDHQVEHD-OALUTQOASA-N |
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wwPDB Information |
Atom count
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71 (41 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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2018-09-12
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Last modified at
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2018-11-30
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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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