Chemical Components in the PDB

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CTW : Summary

Code

CTW

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-fluorobenzoyl)-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-[(4-fluorophenyl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentoxy]-oxidanyl-phosphoryl]amino]pentanedioic acid

Formula

C22 H29 F N3 O13 P

Formal charge

0

Molecular weight

593.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(F)cc1)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)CCC(=O)O
SMILES CACTVS 3.385 OC(=O)CC[CH](N[P](O)(=O)OCCC[CH](NC(=O)CC[CH](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=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 3.385 OC(=O)CC[C@H](N[P](O)(=O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=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/C22H29FN3O13P/c23-13-5-3-12(4-6-13)19(30)25-15(21(33)34)7-9-17(27)24-14(20(31)32)2-1-11-39-40(37,38)26-16(22(35)36)8-10-18(28)29/h3-6,14-16H,1-2,7-11H2,(H,24,27)(H,25,30)(H,28,29)(H,31,32)(H,33,34)(H,35,36)(H2,26,37,38)/t14-,15-,16-/m0/s1

IUPAC InChI key

RHOKGKWGPOEIFI-JYJNAYRXSA-N

Has sub-components

1Y6
CTW

wwPDB Information

Atom count

69 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-31

Last modified at

2014-12-26

Status

Released

Obsoleted

Not Assigned