Chemical Components in the PDB

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L82 : Summary

Code

L82

One-letter code

X

Molecule name

(2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid

Formula

C25 H26 N6 O2 S

Formal charge

0

Molecular weight

474.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)[CH](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3ccccn3)Cc4ccccn4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=NNC(=S)N2CCCC(C(=O)O)N(Cc3ccccn3)Cc4ccccn4
Canonical SMILES CACTVS 3.385 OC(=O)[C@H](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3ccccn3)Cc4ccccn4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=NNC(=S)N2CCC[C@@H](C(=O)O)N(Cc3ccccn3)Cc4ccccn4

IUPAC InChI

InChI=1S/C25H26N6O2S/c32-24(33)22(13-8-16-31-23(28-29-25(31)34)19-9-2-1-3-10-19)30(17-20-11-4-6-14-26-20)18-21-12-5-7-15-27-21/h1-7,9-12,14-15,22H,8,13,16-18H2,(H,29,34)(H,32,33)/t22-/m0/s1

IUPAC InChI key

DXFIRCHAKLZTEP-QFIPXVFZSA-N
L82

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

2022-06-20

Last modified at

2022-12-09

Status

Released

Obsoleted

Not Assigned