Molecule ID: 137333722

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(sulfoamino)phosphoryl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Description: The molecule is a tripeptide resulting from the formal condensation of the carboxy group of N(5)-[amino(sulfoamino)phosphoryl]-L-ornithine with the N-terminal amino group of L-alanyl-L-arginine. A toxin produced by cultured Pseudomonas syringae, the causal agent of halo blight disease in bean plants. It has a role as a bacterial metabolite, an antineoplastic agent and an EC 2.1.3.3 (ornithine carbamoyltransferase) inhibitor. It is a tripeptide and a member of guanidines. It derives from a sulfamic acid.

SMILES: C[C@H](N=C(O)[C@@H](N)CCCNP(N)(=O)NS(=O)(=O)O)C(O)=N[C@@H](CCCNC(=N)N)C(=O)O

SELFIES: [C][C@H1][Branch2][Ring1][=C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][N][P][Branch1][C][N][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]

InChI: InChI=1S/C14H32N9O8PS/c1-8(11(24)22-10(13(26)27)5-3-6-19-14(16)17)21-12(25)9(15)4-2-7-20-32(18,28)23-33(29,30)31/h8-10H,2-7,15H2,1H3,(H,21,25)(H,22,24)(H,26,27)(H4,16,17,19)(H,29,30,31)(H4,18,20,23,28)/t8-,9-,10-,32?/m0/s1

Molecular Properties:
- Polar Surface Area: 316.0 Ų
- LogP: -7.4