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GBX : Summary
Code ![](/pdbe/static/images/help.png)
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GBX
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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-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOYL)-2-(9-HYDROXY-7,8-DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10-YLSULFANYL)-ETHYLCARBAMOYL]-BUTYRIC ACID
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Synonyms ![](/pdbe/static/images/help.png)
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GLUTATHIONE CONJUGATE OF (+)-ANTI-BPDE
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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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C30 H27 N3 O9 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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605.615 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)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c2c1ccc5c4c1c(cc2C(=O)C(=O)C3O)ccc4ccc5 |
SMILES
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CACTVS |
3.341 |
N[CH](CCC(=O)N[CH](CS[CH]1[CH](O)C(=O)C(=O)c2cc3ccc4cccc5ccc(c12)c3c45)C(=O)NCC(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C(C(C(=O)C4=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H](O)C(=O)C(=O)c2cc3ccc4cccc5ccc(c12)c3c45)C(=O)NCC(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)[C@@H]([C@H](C(=O)C4=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H27N3O9S/c31-18(30(41)42)8-9-20(34)33-19(29(40)32-11-21(35)36)12-43-28-24-16-7-6-14-3-1-2-13-4-5-15(23(16)22(13)14)10-17(24)25(37)26(38)27(28)39/h1-7,10,18-19,27-28,39H,8-9,11-12,31H2,(H,32,40)(H,33,34)(H,35,36)(H,41,42)/t18-,19-,27-,28-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DUWOHLGCRJLRRU-HVYZTVOGSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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70 (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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1999-07-08
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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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