Chemical Components in the PDB

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0FP : Summary

Code

0FP

One-letter code

X

Molecule name

N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]amino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide

Synonyms

BILC 408

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]amino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide
OpenEye OEToolkits 1.7.0 (2S)-2-[[(2S)-2-[[(2S)-2-(6-azanylhexanoylamino)-3,3-dimethyl-butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-N-[(2S,3S)-3-hydroxy-4-oxo-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-N',N'-dimethyl-butanediamide

Formula

C37 H63 N7 O7

Formal charge

0

Molecular weight

717.939 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C)C(O)C(=O)NC(c1ccccc1)CC)CC(=O)N(C)C)C(C)(C)C)C(C)(C)C)CCCCCN
SMILES CACTVS 3.370 CC[CH](NC(=O)[CH](O)[CH](C)NC(=O)[CH](CC(=O)N(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C)c1ccccc1
SMILES OpenEye OEToolkits 1.7.0 CCC(c1ccccc1)NC(=O)C(C(C)NC(=O)C(CC(=O)N(C)C)NC(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C)NC(=O)CCCCCN)O
Canonical SMILES CACTVS 3.370 CC[C@@H](NC(=O)[C@@H](O)[C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.0 CC[C@H](c1ccccc1)NC(=O)[C@H]([C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CCCCCN)O

IUPAC InChI

InChI=1S/C37H63N7O7/c1-11-25(24-18-14-12-15-19-24)40-33(49)29(47)23(2)39-32(48)26(22-28(46)44(9)10)41-34(50)31(37(6,7)8)43-35(51)30(36(3,4)5)42-27(45)20-16-13-17-21-38/h12,14-15,18-19,23,25-26,29-31,47H,11,13,16-17,20-22,38H2,1-10H3,(H,39,48)(H,40,49)(H,41,50)(H,42,45)(H,43,51)/t23-,25+,26-,29-,30+,31+/m0/s1

IUPAC InChI key

RICYNZHPHSJRNO-GYZAPQSVSA-N

Has sub-components

 ACA , TBG , DMH , 9AL
0FP

wwPDB Information

Atom count

114 (51 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

2021-03-01

Status

Released

Obsoleted

Not Assigned