ChemComp-8DR: (S)-2-(3-(benzo[c][1,2,5]thiadiazole-4-sulfonamido)thiophene-2-ca...

Basic information

• Entry: Database: PDB chemical components / ID: 8DR
• Name: Name: (S)-2-(3-(benzo[c][1,2,5]thiadiazole-4-sulfonamido)thiophene-2-carboxamido)-5-guanidinopentanoic acid; Synonyms: (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid

Chemical information

Composition

Formula: C₁₇H₁₉N₇O₅S₃ / Number of atoms: 51 / Formula weight: 497.572 / Formal charge: 0

Others

3i97

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8DR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I97

History

Create component	Jul 14, 2009
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011
Modify synonyms	Jun 5, 2020

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

Details

SMILES

• ACDLabs 11.02: O=C(O)C(NC(=O)c1sccc1NS(=O)(=O)c2cccc3nsnc23)CCCNC(=[N@H])N
• CACTVS 3.352: NC(=N)NCCC[CH](NC(=O)c1sccc1N[S](=O)(=O)c2cccc3nsnc23)C(O)=O
• OpenEye OEToolkits 1.7.0: c1cc2c(c(c1)S(=O)(=O)Nc3ccsc3C(=O)NC(CCCNC(=N)N)C(=O)O)nsn2

SMILES CANONICAL

• CACTVS 3.352: NC(=N)NCCC[C@H](NC(=O)c1sccc1N[S](=O)(=O)c2cccc3nsnc23)C(O)=O
• OpenEye OEToolkits 1.7.0: [H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)c1c(ccs1)NS(=O)(=O)c2cccc3c2nsn3

InChI

• InChI 1.03: InChI=1S/C17H19N7O5S3/c18-17(19)20-7-2-4-11(16(26)27)21-15(25)14-10(6-8-30-14)24-32(28,29)12-5-1-3-9-13(12)23-31-22-9/h1,3,5-6,8,11,24H,2,4,7H2,(H,21,25)(H,26,27)(H4,18,19,20)/t11-/m0/s1

InChIKey

• InChI 1.03: ZWWMEDURALZMEV-NSHDSACASA-N

SYSTEMATIC NAME

• ACDLabs 11.02: N~2~-({3-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]thiophen-2-yl}carbonyl)-L-arginine
• OpenEye OEToolkits 1.6.1: (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid

PDB entries

Showing all 1 items

PDB-3i97:
B1 domain of human Neuropilin-1 bound with small molecule EG00229