Chemical Components in the PDB

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6YI : Summary

Code

6YI

One-letter code

X

Molecule name

(4S)-N-(3H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4~{S})-~{N}-(1~{H}-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide

Formula

C24 H26 N4 O5 S

Formal charge

0

Molecular weight

482.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)C2(CCCC2)C(=O)N3C[S](=O)(=O)C[CH]3C(=O)Nc4cccc5[nH]ncc45
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C2(CCCC2)C(=O)N3CS(=O)(=O)CC3C(=O)Nc4cccc5c4cn[nH]5
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)C2(CCCC2)C(=O)N3C[S](=O)(=O)C[C@@H]3C(=O)Nc4cccc5[nH]ncc45
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C2(CCCC2)C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc4cccc5c4cn[nH]5

IUPAC InChI

InChI=1S/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/t21-/m1/s1

IUPAC InChI key

VWZAAFMUYDNGED-OAQYLSRUSA-N
6YI

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-27

Last modified at

2022-04-22

Status

Released

Obsoleted

Not Assigned