Chemical Components in the PDB

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UET : Summary

Code

UET

One-letter code

X

Molecule name

N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(benzylsulfonyl)-D-phenylalanyl-N-(4-carbamimidoylbenzyl)glycinamide
OpenEye OEToolkits 1.7.6 (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxidanylidene-ethyl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide

Formula

C26 H29 N5 O4 S

Formal charge

0

Molecular weight

507.605 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)Cc2ccccc2)Cc3ccccc3
SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)CNC(=O)[CH](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3)cc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@H](C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3

IUPAC InChI

InChI=1S/C26H29N5O4S/c27-25(28)22-13-11-20(12-14-22)16-29-24(32)17-30-26(33)23(15-19-7-3-1-4-8-19)31-36(34,35)18-21-9-5-2-6-10-21/h1-14,23,31H,15-18H2,(H3,27,28)(H,29,32)(H,30,33)/t23-/m1/s1

IUPAC InChI key

BHPZMFXUQRHXSO-HSZRJFAPSA-N
UET

wwPDB Information

Atom count

65 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-27

Last modified at

2015-08-21

Status

Released

Obsoleted

Not Assigned