Chemical Components in the PDB

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BJA : Summary

Code

BJA

One-letter code

X

Molecule name

(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
OpenEye OEToolkits 1.7.2 (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

Formula

C26 H36 N8 O4 S

Formal charge

0

Molecular weight

556.68 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CCCNC(=[N@H])N)CCC3
SMILES CACTVS 3.370 NC(=N)NCCC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)N
Canonical SMILES CACTVS 3.370 NC(=N)NCCC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.2 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN/C(=N/[H])/N)NS(=O)(=O)Cc3ccccc3)\N

IUPAC InChI

InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1

IUPAC InChI key

QKFCYPKTTJCUSZ-YADHBBJMSA-N

Has sub-components

 00S
BJA

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

2011-10-26

Last modified at

2012-10-19

Status

Released

Obsoleted

Not Assigned