Chemical Components in the PDB

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XZL : Summary

Code

XZL

One-letter code

X

Molecule name

7-[(1~{S})-1-[4-(aminomethyl)phenoxy]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-(aminomethyl)phenoxy]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid

Formula

C26 H25 F N2 O5 S

Formal charge

0

Molecular weight

496.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Oc1ccc(CN)cc1)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)Oc4ccc(cc4)CN
Canonical SMILES CACTVS 3.385 C[C@H](Oc1ccc(CN)cc1)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)Oc4ccc(cc4)CN

IUPAC InChI

InChI=1S/C26H25FN2O5S/c1-15(34-19-10-6-16(13-28)7-11-19)20-4-3-5-21-23(25(26(30)31)29-24(20)21)17-8-9-18(22(27)12-17)14-35(2,32)33/h3-12,15,29H,13-14,28H2,1-2H3,(H,30,31)/t15-/m0/s1

IUPAC InChI key

IPGZSJQIGXYHKU-HNNXBMFYSA-N
XZL

wwPDB Information

Atom count

60 (35 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