ChemComp-MUZ: [(~{R})-(4-carbamimidoylphenyl)-[[(2~{S})-1-[(2~{R})-3-cyclohexyl...

Basic information

• Entry: Database: PDB chemical components / ID: MUZ
• Name: Name: [(~{R})-(4-carbamimidoylphenyl)-[[(2~{S})-1-[(2~{R})-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]-phenoxy-phosphinous acid

Chemical information

Composition

Formula: C₃₅H₄₄N₅O₆PS / Number of atoms: 92 / Formula weight: 693.793 / Formal charge: 0

Others

6t8a

Type: non-polymer / PDB classification: HETAIN / Three letter code: MUZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T8A

History

Create component	Oct 24, 2019
Initial release	Nov 18, 2020

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Details

SMILES

• CACTVS 3.385: NC(=N)c1ccc(cc1)[CH](NC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)[P](O)Oc5ccccc5
• OpenEye OEToolkits 2.0.7: c1ccc(cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC3C(=O)NC(c4ccc(cc4)C(=N)N)P(O)Oc5ccccc5

SMILES CANONICAL

• CACTVS 3.385: NC(=N)c1ccc(cc1)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)[P@](O)Oc5ccccc5
• OpenEye OEToolkits 2.0.7: [H]/N=C(/c1ccc(cc1)C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NS(=O)(=O)Cc4ccccc4)P(O)Oc5ccccc5)\N

InChI

• InChI 1.03: InChI=1S/C35H44N5O6PS/c36-32(37)27-18-20-28(21-19-27)34(47(43)46-29-15-8-3-9-16-29)38-33(41)31-17-10-22-40(31)35(42)30(23-25-11-4-1-5-12-25)39-48(44,45)24-26-13-6-2-7-14-26/h2-3,6-9,13-16,18-21,25,30-31,34,39,43H,1,4-5,10-12,17,22-24H2,(H3,36,37)(H,38,41)/t30-,31+,34-,47-/m1/s1

InChIKey

• InChI 1.03: ISCJXVGAKGBLBF-MLJJTDPGSA-N

PDB entries

Showing all 1 items

PDB-6t8a:
Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl 2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492)