Chemical Components in the PDB

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2F7 : Summary

Code

2F7

One-letter code

X

Molecule name

N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
OpenEye OEToolkits 1.9.2 (2S)-2-[[[(2S)-2-[[(2S,3R)-2-[(4-fluorophenyl)carbonylamino]-3-methyl-pentanoyl]amino]-3-oxidanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]amino]pentanedioic acid

Formula

C21 H29 F N3 O11 P

Formal charge

0

Molecular weight

549.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(F)cc1)NC(C(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)C(C)CC
SMILES CACTVS 3.385 CC[CH](C)[CH](NC(=O)c1ccc(F)cc1)C(=O)N[CH](CO[P](O)(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CCC(C)C(C(=O)NC(COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)NC(=O)c1ccc(cc1)F
Canonical SMILES CACTVS 3.385 CC[C@@H](C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[C@@H](C)[C@@H](C(=O)N[C@@H](COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)NC(=O)c1ccc(cc1)F

IUPAC InChI

InChI=1S/C21H29FN3O11P/c1-3-11(2)17(24-18(28)12-4-6-13(22)7-5-12)19(29)23-15(21(32)33)10-36-37(34,35)25-14(20(30)31)8-9-16(26)27/h4-7,11,14-15,17H,3,8-10H2,1-2H3,(H,23,29)(H,24,28)(H,26,27)(H,30,31)(H,32,33)(H2,25,34,35)/t11-,14+,15+,17+/m1/s1

IUPAC InChI key

RRPCLWZKRJZYQY-ZUFFMMDNSA-N
2F7

wwPDB Information

Atom count

66 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-21

Last modified at

2015-05-15

Status

Released

Obsoleted

Not Assigned