Chemical Components in the PDB

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RA4 : Summary

Code

RA4

One-letter code

X

Molecule name

N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)-L-PROLINAMIDE

Synonyms

1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-nitrobenzoyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide
OpenEye OEToolkits 1.7.0 (2S)-N-(4-carbamimidamidobutyl)-1-[(2S)-4-methyl-2-[(4-nitrophenyl)carbonylamino]pentanoyl]pyrrolidine-2-carboxamide

Formula

C23 H35 N7 O5

Formal charge

0

Molecular weight

489.568 Da

SMILES

TypeProgramVersionDescriptor
SMILES 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 CACTVS 3.385 CC(C)C[CH](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)N2CCC[CH]2C(=O)NCCCCNC(N)=N
SMILES OpenEye OEToolkits 1.7.5 CC(C)CC(C(=O)N1CCCC1C(=O)NCCCCNC(=N)N)NC(=O)c2ccc(cc2)[N+](=O)[O-]
Canonical SMILES 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-]

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 , PRO , AG2
RA4

wwPDB Information

Atom count

70 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-03

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned