Chemical Components in the PDB

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ST7 : Summary

Code

ST7

One-letter code

X

Molecule name

N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide
OpenEye OEToolkits 1.7.6 (2S)-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-N,N-bis(phenylmethyl)-2-[2-[5-[[(E)-quinolin-4-ylmethylideneamino]oxymethyl]-1,2,3-triazol-1-yl]ethanoylamino]pentanamide

Formula

C37 H41 N11 O4

Formal charge

0

Molecular weight

703.793 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC)Cn3nncc3CO\N=C\c4c5ccccc5ncc4
SMILES CACTVS 3.385 CNC(=O)NC(=N)NCCC[CH](NC(=O)Cn1nncc1CON=Cc2ccnc3ccccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5
SMILES OpenEye OEToolkits 1.7.6 CNC(=O)NC(=N)NCCCC(C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)Cn3c(cnn3)CON=Cc4ccnc5c4cccc5
Canonical SMILES CACTVS 3.385 CNC(=O)NC(=N)NCCC[C@H](NC(=O)Cn1nncc1CO\N=C\c2ccnc3ccccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/NCCC[C@@H](C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)Cn3c(cnn3)CO/N=C/c4ccnc5c4cccc5)\NC(=O)NC

IUPAC InChI

InChI=1S/C37H41N11O4/c1-39-37(51)45-36(38)41-19-10-17-33(35(50)47(23-27-11-4-2-5-12-27)24-28-13-6-3-7-14-28)44-34(49)25-48-30(22-42-46-48)26-52-43-21-29-18-20-40-32-16-9-8-15-31(29)32/h2-9,11-16,18,20-22,33H,10,17,19,23-26H2,1H3,(H,44,49)(H4,38,39,41,45,51)/b43-21+/t33-/m0/s1

IUPAC InChI key

YASCYEPUKAYRJI-IPZIAFNWSA-N
ST7

wwPDB Information

Atom count

93 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-25

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned