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A1L : Summary
Code
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A1L
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One-letter code
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X
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Molecule name
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[2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-diazonio-azanide
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Systematic names
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Formula
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C24 H31 N9 O3
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Formal charge
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0
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Molecular weight
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493.561 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N#[N+][N-]CC(=O)NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC |
SMILES
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CACTVS |
3.385 |
CNC(=O)NC(=N)NCCC[CH](NC(=O)C[N-][N+]#N)C(=O)N(Cc1ccccc1)Cc2ccccc2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CNC(=O)NC(=N)NCCCC(C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)C[N-][N+]#N |
Canonical SMILES
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CACTVS |
3.385 |
CNC(=O)NC(=N)NCCC[C@H](NC(=O)C[N-][N+]#N)C(=O)N(Cc1ccccc1)Cc2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
[H]/N=C(\NCCC[C@@H](C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)C[N-][N+]#N)/NC(=O)NC |
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IUPAC InChI | InChI=1S/C24H31N9O3/c1-27-24(36)31-23(25)28-14-8-13-20(30-21(34)15-29-32-26)22(35)33(16-18-9-4-2-5-10-18)17-19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-17H2,1H3,(H,30,34)(H4,25,27,28,31,36)/t20-/m0/s1 |
IUPAC InChI key | WCLXSHAWFUUDKF-FQEVSTJZSA-N |
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wwPDB Information |
Atom count
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67 (36 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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2013-06-25
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Last modified at
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2013-09-13
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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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