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RA4 : Summary
Code
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RA4
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One-letter code
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X
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Molecule name
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N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)-L-PROLINAMIDE
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Synonyms
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1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE
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Systematic names
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Formula
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C23 H35 N7 O5
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Formal charge
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0
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Molecular weight
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489.568 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NCCCCNC(=[N@H])N)C2N(C(=O)C(NC(=O)c1ccc([N+]([O-])=O)cc1)CC(C)C)CCC2 |
SMILES
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CACTVS |
3.385 |
CC(C)C[CH](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)N2CCC[CH]2C(=O)NCCCCNC(N)=N |
SMILES
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OpenEye OEToolkits |
1.7.5 |
CC(C)CC(C(=O)N1CCCC1C(=O)NCCCCNC(=N)N)NC(=O)c2ccc(cc2)[N+](=O)[O-] |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C[C@H](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)N2CCC[C@H]2C(=O)NCCCCNC(N)=N |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.5 |
[H]/N=C(\N)/NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)c2ccc(cc2)[N+](=O)[O-] |
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IUPAC InChI | InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1 |
IUPAC InChI key | FIZYZWLGMGGGBJ-OALUTQOASA-N |
Has sub-components |
4NB
,
LEU
,
AG2
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wwPDB Information |
Atom count
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70 (35 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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peptide-like
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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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2005-02-03
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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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