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DBG : Summary
Code
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DBG
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One-letter code
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X
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Molecule name
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3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHOSPHONIC ACID-GUANYLATE ESTER
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Systematic names
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Formula
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C23 H27 N8 O13 P3
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Formal charge
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0
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Molecular weight
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716.428 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(c1ccccc1)c2ccc(c(N)c2)NP(=O)(O)NP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)C(O)C5O |
SMILES
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CACTVS |
3.341 |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(=O)Nc4ccc(cc4N)C(=O)c5ccccc5)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C(=O)c2ccc(c(c2)N)NP(=O)(NP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC5=O)N)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)N[P@](O)(=O)Nc4ccc(cc4N)C(=O)c5ccccc5)[C@@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C(=O)c2ccc(c(c2)N)N[P@@](=O)(N[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O)N)O)O)O |
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IUPAC InChI | InChI=1S/C23H27N8O13P3/c24-13-8-12(17(32)11-4-2-1-3-5-11)6-7-14(13)29-45(36,37)30-46(38,39)44-47(40,41)42-9-15-18(33)19(34)22(43-15)31-10-26-16-20(31)27-23(25)28-21(16)35/h1-8,10,15,18-19,22,33-34H,9,24H2,(H,40,41)(H3,25,27,28,35)(H4,29,30,36,37,38,39)/t15-,18-,19-,22-/m1/s1 |
IUPAC InChI key | MXYGEAAJPIMEHV-CIVUBGFFSA-N |
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wwPDB Information |
Atom count
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74 (47 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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1999-07-08
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Last modified at
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2020-06-17
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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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