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EU5 : Summary

Code

EU5

One-letter code

X

Molecule name

(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide

Formula

C26 H36 Cl N7 O4 S

Formal charge

0

Molecular weight

578.127 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NCc3cc(ccc3CN)Cl
Canonical SMILES CACTVS 3.385 NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(\N)/NCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3

IUPAC InChI

InChI=1S/C26H36ClN7O4S/c27-21-11-10-19(15-28)20(14-21)16-32-24(35)23-9-5-13-34(23)25(36)22(8-4-12-31-26(29)30)33-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,33H,4-5,8-9,12-13,15-17,28H2,(H,32,35)(H4,29,30,31)/t22-,23-/m0/s1

IUPAC InChI key

MWLLGEVAEDIFRC-GOTSBHOMSA-N
EU5

wwPDB Information

Atom count

75 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-16

Last modified at

2019-04-19

Status

Released

Obsoleted

Not Assigned