MUZ

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Summary

Name:[(~{R})-(4-carbamimidoylphenyl)-[[(2~{S})-1-[(2~{R})-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]-phenoxy-phosphinous acid
Formula:C35 H44 N5 O6 P S
Formal charge:0
Molecular weight:693.793 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[(4-carbamimidoylphenyl)-[[(2~{S})-1-[(2~{R})-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]-phenoxy-phosphinous acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=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
InChIKeyInChI1.03ISCJXVGAKGBLBF-MLJJTDPGSA-N
SMILES_CANONICALCACTVS3.385NC(=N)c1ccc(cc1)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)[P@](O)Oc5ccccc5
SMILESCACTVS3.385NC(=N)c1ccc(cc1)[CH](NC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)[P](O)Oc5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.7[H]/N=C(/c1ccc(cc1)C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NS(=O)(=O)Cc4ccccc4)P(O)Oc5ccccc5)\N
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC3C(=O)NC(c4ccc(cc4)C(=N)N)P(O)Oc5ccccc5
171916
PDB entries from 2020-12-02