Chemical Components in the PDB

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9VI : Summary

Code

9VI

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-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-1H-indazol-1-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-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-1H-indazol-1-yl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[3-[4-chloranyl-1-methyl-3-(methylsulfonylamino)indazol-7-yl]-4-oxidanylidene-pyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]ethanamide

Formula

C34 H27 Cl F5 N9 O4 S

Formal charge

0

Molecular weight

788.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CS(=O)(=O)Nc1nn(C)c2c1c(Cl)ccc2N1C(=O)c2cccnc2N=C1C(Cc1cc(F)cc(F)c1)NC(=O)Cn1nc(c2C=CCCc21)C(F)(F)F
SMILES CACTVS 3.385 Cn1nc(N[S](C)(=O)=O)c2c(Cl)ccc(N3C(=O)c4cccnc4N=C3[CH](Cc5cc(F)cc(F)c5)NC(=O)Cn6nc(c7C=CCCc67)C(F)(F)F)c12
SMILES OpenEye OEToolkits 2.0.7 Cn1c2c(ccc(c2c(n1)NS(=O)(=O)C)Cl)N3C(=O)c4cccnc4N=C3C(Cc5cc(cc(c5)F)F)NC(=O)Cn6c7c(c(n6)C(F)(F)F)C=CCC7
Canonical SMILES CACTVS 3.385 Cn1nc(N[S](C)(=O)=O)c2c(Cl)ccc(N3C(=O)c4cccnc4N=C3[C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn6nc(c7C=CCCc67)C(F)(F)F)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c2c(ccc(c2c(n1)NS(=O)(=O)C)Cl)N3C(=O)c4cccnc4N=C3[C@H](Cc5cc(cc(c5)F)F)NC(=O)Cn6c7c(c(n6)C(F)(F)F)C=CCC7

IUPAC InChI

InChI=1S/C34H27ClF5N9O4S/c1-47-28-25(10-9-22(35)27(28)31(45-47)46-54(2,52)53)49-32(43-30-21(33(49)51)7-5-11-41-30)23(14-17-12-18(36)15-19(37)13-17)42-26(50)16-48-24-8-4-3-6-20(24)29(44-48)34(38,39)40/h3,5-7,9-13,15,23H,4,8,14,16H2,1-2H3,(H,42,50)(H,45,46)/t23-/m0/s1

IUPAC InChI key

ZBYBMYJJANJYNU-QHCPKHFHSA-N
9VI

wwPDB Information

Atom count

81 (54 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