Chemical Components in the PDB

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0F7 : Summary

Code

0F7

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide
OpenEye OEToolkits 1.6.1 (3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]pentanoyl]amino]-2-oxo-pentanoic acid

Formula

C25 H35 F2 N3 O7

Formal charge

0

Molecular weight

527.558 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)CC)CC(C)C)CC(F)F
SMILES CACTVS 3.352 CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(F)F)C(=O)C(O)=O
Canonical SMILES CACTVS 3.352 CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O

IUPAC InChI

InChI=1S/C25H35F2N3O7/c1-5-15(4)20(30-25(36)37-13-16-9-7-6-8-10-16)23(33)29-18(11-14(2)3)22(32)28-17(12-19(26)27)21(31)24(34)35/h6-10,14-15,17-20H,5,11-13H2,1-4H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)/t15-,17-,18-,20-/m0/s1

IUPAC InChI key

IXLOEMUNKMDCDV-CAIZAGQASA-N

Has sub-components

PHQ , ILE , LEU , FKI
0F7

wwPDB Information

Atom count

72 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-08

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned