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XZH : Summary

Code

XZH

One-letter code

X

Molecule name

7-[(1~{S})-1-[4-[(2-azanylethylsulfonylamino)methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-[(1~{S})-1-[4-[(2-azanylethylsulfonylamino)methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid

Formula

C24 H27 F N6 O6 S2

Formal charge

0

Molecular weight

578.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](n1cc(CN[S](=O)(=O)CCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CNS(=O)(=O)CCN
Canonical SMILES CACTVS 3.385 C[C@H](n1cc(CN[S](=O)(=O)CCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CNS(=O)(=O)CCN

IUPAC InChI

InChI=1S/C24H27FN6O6S2/c1-14(31-12-17(29-30-31)11-27-39(36,37)9-8-26)18-4-3-5-19-21(23(24(32)33)28-22(18)19)15-6-7-16(20(25)10-15)13-38(2,34)35/h3-7,10,12,14,27-28H,8-9,11,13,26H2,1-2H3,(H,32,33)/t14-/m0/s1

IUPAC InChI key

JPBKRKYANVCYER-AWEZNQCLSA-N
XZH

wwPDB Information

Atom count

66 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-09

Last modified at

2024-06-21

Status

Released

Obsoleted

Not Assigned