Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

K3L : Summary

Code

K3L

One-letter code

X

Molecule name

2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide
OpenEye OEToolkits 2.0.7 2-[4-(4-aminophenyl)sulfonyl-2-oxidanylidene-piperazin-1-yl]-~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[3-(4-methoxyphenyl)-4-oxidanylidene-quinazolin-2-yl]ethyl]ethanamide

Formula

C35 H32 F2 N6 O6 S

Formal charge

0

Molecular weight

702.727 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(N)cc1)N1CC(=O)N(CC(=O)NC(Cc2cc(F)cc(F)c2)C2=Nc3ccccc3C(=O)N2c2ccc(OC)cc2)CC1
SMILES CACTVS 3.385 COc1ccc(cc1)N2C(=O)c3ccccc3N=C2[CH](Cc4cc(F)cc(F)c4)NC(=O)CN5CCN(CC5=O)[S](=O)(=O)c6ccc(N)cc6
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)N2C(=O)c3ccccc3N=C2C(Cc4cc(cc(c4)F)F)NC(=O)CN5CCN(CC5=O)S(=O)(=O)c6ccc(cc6)N
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)N2C(=O)c3ccccc3N=C2[C@H](Cc4cc(F)cc(F)c4)NC(=O)CN5CCN(CC5=O)[S](=O)(=O)c6ccc(N)cc6
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)N2C(=O)c3ccccc3N=C2[C@H](Cc4cc(cc(c4)F)F)NC(=O)CN5CCN(CC5=O)S(=O)(=O)c6ccc(cc6)N

IUPAC InChI

InChI=1S/C35H32F2N6O6S/c1-49-27-10-8-26(9-11-27)43-34(40-30-5-3-2-4-29(30)35(43)46)31(18-22-16-23(36)19-24(37)17-22)39-32(44)20-41-14-15-42(21-33(41)45)50(47,48)28-12-6-25(38)7-13-28/h2-13,16-17,19,31H,14-15,18,20-21,38H2,1H3,(H,39,44)/t31-/m1/s1

IUPAC InChI key

FITQNIJOJSIEEB-WJOKGBTCSA-N
K3L

wwPDB Information

Atom count

82 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-10

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned