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KNR : Summary
Code
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KNR
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One-letter code
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X
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Molecule name
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1-[(8~{R},15~{S},18~{S})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-yl]guanidine
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Systematic names
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Formula
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C30 H49 N9 O5
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Formal charge
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0
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Molecular weight
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615.767 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCC1C(=O)NCCCCC(C(=O)NCC(=O)NCc2cccc(c2)CC(=O)NC(C(=O)N1)CCCCN)NC(=N)N |
Canonical SMILES
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CACTVS |
3.385 |
CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=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)CNC1=O)CCCCN)CCCC |
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IUPAC InChI | InChI=1S/C30H49N9O5/c1-2-3-11-22-27(42)34-15-7-5-13-23(39-30(32)33)28(43)36-19-26(41)35-18-21-10-8-9-20(16-21)17-25(40)37-24(29(44)38-22)12-4-6-14-31/h8-10,16,22-24H,2-7,11-15,17-19,31H2,1H3,(H,34,42)(H,35,41)(H,36,43)(H,37,40)(H,38,44)(H4,32,33,39)/t22-,23+,24-/m0/s1 |
IUPAC InChI key | FYKKPXKNPQGZNM-VXNXHJTFSA-N |
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wwPDB Information |
Atom count
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93 (44 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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2022-05-31
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Last modified at
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2022-08-22
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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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