Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9TB : Summary

Code

9TB

One-letter code

X

Molecule name

(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)methylamino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)methylamino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid

Formula

C19 H24 F N3 O8

Formal charge

0

Molecular weight

441.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)NCc1ccc(F)cc1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CNC(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)NCc1ccc(F)cc1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CNC(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)F

IUPAC InChI

InChI=1S/C19H24FN3O8/c20-12-6-4-11(5-7-12)10-21-15(24)3-1-2-13(17(27)28)22-19(31)23-14(18(29)30)8-9-16(25)26/h4-7,13-14H,1-3,8-10H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1

IUPAC InChI key

ZCBCSGACSCSXNO-KBPBESRZSA-N
9TB

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-10

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned