Chemical Components in the PDB

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9WW : Summary

Code

9WW

One-letter code

X

Molecule name

N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3aM)-3-(difluoromethyl)cyclopenta[c]pyrazol-1(2H)-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3aM)-3-(difluoromethyl)cyclopenta[c]pyrazol-1(2H)-yl]acetamide
OpenEye OEToolkits 2.0.7 2-[3-[bis(fluoranyl)methyl]-2~{H}-cyclopenta[c]pyrazol-1-yl]-~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[3-[4-chloranyl-1-methyl-3-(methylsulfonylamino)indazol-7-yl]-4-oxidanylidene-quinazolin-2-yl]ethyl]ethanamide

Formula

C34 H27 Cl F4 N8 O4 S

Formal charge

0

Molecular weight

755.141 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CS(=O)(=O)Nc1nn(C)c2c1c(Cl)ccc2N1C(=O)c2ccccc2N=C1C(Cc1cc(F)cc(F)c1)NC(=O)CN1NC(=C2C=CC=C21)C(F)F
SMILES CACTVS 3.385 Cn1nc(N[S](C)(=O)=O)c2c(Cl)ccc(N3C(=O)c4ccccc4N=C3[CH](Cc5cc(F)cc(F)c5)NC(=O)Cn6[nH]c(C(F)F)c7cccc67)c12
SMILES OpenEye OEToolkits 2.0.7 Cn1c2c(ccc(c2c(n1)NS(=O)(=O)C)Cl)N3C(=O)c4ccccc4N=C3C(Cc5cc(cc(c5)F)F)NC(=O)Cn6c-7cccc7c([nH]6)C(F)F
Canonical SMILES CACTVS 3.385 Cn1nc(N[S](C)(=O)=O)c2c(Cl)ccc(N3C(=O)c4ccccc4N=C3[C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn6[nH]c(C(F)F)c7cccc67)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c2c(ccc(c2c(n1)NS(=O)(=O)C)Cl)N3C(=O)c4ccccc4N=C3[C@H](Cc5cc(cc(c5)F)F)NC(=O)Cn6c-7cccc7c([nH]6)C(F)F

IUPAC InChI

InChI=1S/C34H27ClF4N8O4S/c1-45-30-26(11-10-22(35)28(30)32(43-45)44-52(2,50)51)47-33(41-23-8-4-3-6-20(23)34(47)49)24(14-17-12-18(36)15-19(37)13-17)40-27(48)16-46-25-9-5-7-21(25)29(42-46)31(38)39/h3-13,15,24,31,42H,14,16H2,1-2H3,(H,40,48)(H,43,44)/t24-/m0/s1

IUPAC InChI key

WXURJWPPZGLQHY-DEOSSOPVSA-N
9WW

wwPDB Information

Atom count

79 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-29

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned