Chemical Components in the PDB

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0E7 : Summary

Code

0E7

One-letter code

X

Molecule name

methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-allothreonyl-L-phenylalaninate

Synonyms

BMS-183507

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-allothreonyl-L-phenylalaninate
OpenEye OEToolkits 1.7.0 methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-(4-carbamimidamidobutanoylamino)-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoate

Formula

C28 H38 N6 O6

Formal charge

0

Molecular weight

554.638 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)NC(C(=O)OC)Cc1ccccc1)C(O)C)Cc2ccccc2)CCCNC(=[N@H])N
SMILES CACTVS 3.385 COC(=O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)CCCNC(N)=N)[CH](C)O
SMILES OpenEye OEToolkits 1.7.5 CC(C(C(=O)NC(Cc1ccccc1)C(=O)OC)NC(=O)C(Cc2ccccc2)NC(=O)CCCNC(=N)N)O
Canonical SMILES CACTVS 3.385 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC(N)=N)[C@H](C)O
Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(\N)/NCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC

IUPAC InChI

InChI=1S/C28H38N6O6/c1-18(35)24(26(38)33-22(27(39)40-2)17-20-12-7-4-8-13-20)34-25(37)21(16-19-10-5-3-6-11-19)32-23(36)14-9-15-31-28(29)30/h3-8,10-13,18,21-22,24,35H,9,14-17H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)(H4,29,30,31)/t18-,21-,22-,24-/m0/s1

IUPAC InChI key

QKSIUCFYHKTUCL-CKLTXHEASA-N

Has sub-components

 0A9
0E7

wwPDB Information

Atom count

78 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned