Chemical Components in the PDB

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P5B : Summary

Code

P5B

One-letter code

X

Molecule name

N-(ETHYLSULFONYL)TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}GLUTAMAMIDE

Synonyms

2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE)

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(ethylsulfonyl)-D-tryptophyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide
OpenEye OEToolkits 1.5.0 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide

Formula

C26 H33 N7 O5 S

Formal charge

0

Molecular weight

555.649 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC)Cc3c2ccccc2nc3)CCC(=O)N
SMILES CACTVS 3.341 CC[S](=O)(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N
SMILES OpenEye OEToolkits 1.5.0 CCS(=O)(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N
Canonical SMILES CACTVS 3.341 CC[S](=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.5.0 CCS(=O)(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N

IUPAC InChI

InChI=1S/C26H33N7O5S/c1-2-39(37,38)33-22(13-18-15-30-20-6-4-3-5-19(18)20)26(36)32-21(11-12-23(27)34)25(35)31-14-16-7-9-17(10-8-16)24(28)29/h3-10,15,21-22,30,33H,2,11-14H2,1H3,(H2,27,34)(H3,28,29)(H,31,35)(H,32,36)/t21-,22+/m0/s1

IUPAC InChI key

FJGWLOKDOKYXMU-FCHUYYIVSA-N
P5B

wwPDB Information

Atom count

72 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-15

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned