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38Y : Summary
Code
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38Y
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One-letter code
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X
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Molecule name
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3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE
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Systematic names
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Formula
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C20 H25 B Br N6 O9 P
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Formal charge
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0
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Molecular weight
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615.136 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Brc1ccc(OCC)cc1C(OB4OC5C(OC(n2c3ncnc(N)c3nc2)C5O4)COP(=O)(O)O)CN |
SMILES
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CACTVS |
3.385 |
CCOc1ccc(Br)c(c1)[CH](CN)OB2O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
B1(OC2C(OC(C2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)OC(CN)c5cc(ccc5Br)OCC |
Canonical SMILES
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CACTVS |
3.385 |
CCOc1ccc(Br)c(c1)[C@@H](CN)OB2O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
B1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)O[C@H](CN)c5cc(ccc5Br)OCC |
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IUPAC InChI | InChI=1S/C20H25BBrN6O9P/c1-2-32-10-3-4-12(22)11(5-10)13(6-23)35-21-36-16-14(7-33-38(29,30)31)34-20(17(16)37-21)28-9-27-15-18(24)25-8-26-19(15)28/h3-5,8-9,13-14,16-17,20H,2,6-7,23H2,1H3,(H2,24,25,26)(H2,29,30,31)/t13-,14-,16-,17-,20-/m1/s1 |
IUPAC InChI key | SFZDVNHRQSVZOB-CDUMDVBJSA-N |
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wwPDB Information |
Atom count
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63 (38 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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2015-02-03
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Last modified at
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2016-03-04
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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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