Chemical Components in the PDB

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T57 : Summary

Code

T57

One-letter code

X

Molecule name

N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
OpenEye OEToolkits 1.7.6 (2S)-2-[[[(4S)-4-[[(4S)-4-[6-[(4-fluorophenyl)carbonylamino]hexanoylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentoxy]-oxidanyl-phosphoryl]amino]pentanedioic acid

Formula

C28 H40 F N4 O14 P

Formal charge

0

Molecular weight

706.608 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(F)cc1)NCCCCCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)CCC(=O)O
SMILES CACTVS 3.370 OC(=O)CC[CH](N[P](O)(=O)OCCC[CH](NC(=O)CC[CH](NC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)NCCCCCC(=O)NC(CCC(=O)NC(CCCOP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F
Canonical SMILES CACTVS 3.370 OC(=O)CC[C@H](N[P](O)(=O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)NCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F

IUPAC InChI

InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1

IUPAC InChI key

IZLOSIXADNUSCM-ACRUOGEOSA-N
T57

wwPDB Information

Atom count

88 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-17

Last modified at

2014-03-28

Status

Released

Obsoleted

Not Assigned