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DE0 : Summary
Code
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DE0
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One-letter code
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X
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Molecule name
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1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine
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Systematic names
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Formula
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C31 H52 N10 O5
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Formal charge
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0
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Molecular weight
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644.809 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2cc(c1)CNC(=O)CCNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N |
Canonical SMILES
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CACTVS |
3.385 |
NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
[H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CCNC1=O)CCCCN)CCCCN |
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IUPAC InChI | InChI=1S/C31H52N10O5/c32-14-4-1-10-23-28(44)36-16-6-3-12-24(41-31(34)35)29(45)37-17-13-26(42)38-20-22-9-7-8-21(18-22)19-27(43)39-25(30(46)40-23)11-2-5-15-33/h7-9,18,23-25H,1-6,10-17,19-20,32-33H2,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,46)(H4,34,35,41)/t23-,24+,25-/m0/s1 |
IUPAC InChI key | FOLKGZITMGKIDB-GVAUOCQISA-N |
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wwPDB Information |
Atom count
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98 (46 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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2019-07-30
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Last modified at
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2020-06-12
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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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