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BV2 : Summary
Code
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BV2
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One-letter code
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X
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Molecule name
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1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONYLOXY)-2-AMINO-PROPANE
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Synonyms
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BV2
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Systematic names
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Formula
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C51 H79 N11 O22
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Formal charge
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0
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Molecular weight
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1198.233 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
[O-][N+](=O)c2cc(cc(OC1OC(CO)C(O)C(O)C1O)c2)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC(N)COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c6cc(OC5OC(C(O)C(O)C5O)CO)cc([N+]([O-])=O)c6 |
SMILES
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CACTVS |
3.341 |
NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc(c2)[N+]([O-])=O)CC1)COC(=O)NCCCN4CCN(CCCNC(=O)c5cc(OC6OC(CO)C(O)C(O)C6O)cc(c5)[N+]([O-])=O)CC4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC(COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c5cc(cc(c5)OC6C(C(C(C(O6)CO)O)O)O)[N+](=O)[O-])N |
Canonical SMILES
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CACTVS |
3.341 |
NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c2)[N+]([O-])=O)CC1)COC(=O)NCCCN4CCN(CCCNC(=O)c5cc(OC6OC(CO)C(O)C(O)C6O)cc(c5)[N+]([O-])=O)CC4 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC(COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c5cc(cc(c5)O[C@@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)CO)O)O)O)[N+](=O)[O-])N |
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IUPAC InChI | InChI=1S/C51H79N11O22/c52-33(29-79-50(73)55-7-3-11-59-17-13-57(14-18-59)9-1-5-53-46(71)31-21-34(61(75)76)25-36(23-31)81-48-44(69)42(67)40(65)38(27-63)83-48)30-80-51(74)56-8-4-12-60-19-15-58(16-20-60)10-2-6-54-47(72)32-22-35(62(77)78)26-37(24-32)82-49-45(70)43(68)41(66)39(28-64)84-49/h21-26,33,38-45,48-49,63-70H,1-20,27-30,52H2,(H,53,71)(H,54,72)(H,55,73)(H,56,74)/t33?,38-,39?,40+,41?,42+,43?,44-,45?,48+,49?/m1/s1 |
IUPAC InChI key | RJLCAAJYVGPDFG-LNGNCPBTSA-N |
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wwPDB Information |
Atom count
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163 (84 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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2003-11-24
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Last modified at
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2021-03-01
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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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