BIRD-PRD_001078: Peptide inhibitor MPT-DPP-DAR-G-DPN-NH2

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001078
• Status: Status: REF ONLY
• Name: Peptide inhibitor MPT-DPP-DAR-G-DPN-NH2

BIRD information

• Type: Peptide-like / Inhibitor
• Downloads: Molecular definition / Chemical definition

Chemical information

Composition

Formula: C₂₃H₃₈N₉O₅S / Formula weight: 552.67

• Others: Type: peptide-like

History

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(NCC(N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)Cc1ccccc1)CCCNC(=[NH2+])\N)CCS
• CACTVS 3.370: N[CH](CNC(=O)CCS)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[CH](Cc1ccccc1)C(N)=O
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)CC(C(=O)N)NC(=O)CNC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CNC(=O)CCS)N

SMILES CANONICAL

• CACTVS 3.370: N[C@@H](CNC(=O)CCS)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(N)=O
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)C[C@H](C(=O)N)NC(=O)CNC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CNC(=O)CCS)N

InChI

• InChI 1.03: InChI=1S/C23H37N9O5S/c24-15(12-29-18(33)8-10-38)21(36)32-16(7-4-9-28-23(26)27)22(37)30-13-19(34)31-17(20(25)35)11-14-5-2-1-3-6-14/h1-3,5-6,15-17,38H,4,7-13,24H2,(H2,25,35)(H,29,33)(H,30,37)(H,31,34)(H,32,36)(H4,26,27,28)/p+1/t15-,16+,17+/m0/s1

InChIKey

• InChI 1.03: KVSMZXZGQXJTRJ-GVDBMIGSSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: 3-[(3-sulfanylpropanoyl)amino]-L-alanyl-N~5~-[amino(iminio)methyl]-D-ornithylglycyl-D-phenylalaninamide
• OpenEye OEToolkits 1.7.6: [azanyl-[[(4R)-5-[[2-[[(2R)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-[[(2S)-2-azanyl-3-(3-sulfanylpropanoylamino)propanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

PDB entries

Showing all 1 items

PDB-4ks6:
Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S mutant with covalent inhibitor that modifies Cys-165 causing disorder in 166-174 stretch