Chemical Components in the PDB

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7SZ : Summary

Code

7SZ

One-letter code

X

Molecule name

N-[5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[5-chloranyl-2-(4-methylpiperazin-1-yl)pyridin-4-yl]-2-[5-(3-cyano-5-methyl-4-oxidanyl-phenyl)-3-[3-(1-methylpyrazol-4-yl)prop-2-ynyl]-4-oxidanylidene-pyrrolo[2,3-d]pyrimidin-7-yl]ethanamide

Formula

C33 H31 Cl N10 O3

Formal charge

0

Molecular weight

651.117 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4cc(ncc4Cl)N4CCN(C)CC4)cc(c4cc(C#N)c(O)c(C)c4)c3C2=O)cn1
SMILES CACTVS 3.385 CN1CCN(CC1)c2cc(NC(=O)Cn3cc(c4cc(C)c(O)c(c4)C#N)c5C(=O)N(CC#Cc6cnn(C)c6)C=Nc35)c(Cl)cn2
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)CC#Cc4cnn(c4)C)CC(=O)Nc5cc(ncc5Cl)N6CCN(CC6)C
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2cc(NC(=O)Cn3cc(c4cc(C)c(O)c(c4)C#N)c5C(=O)N(CC#Cc6cnn(C)c6)C=Nc35)c(Cl)cn2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)CC#Cc4cnn(c4)C)CC(=O)Nc5cc(ncc5Cl)N6CCN(CC6)C

IUPAC InChI

InChI=1S/C33H31ClN10O3/c1-21-11-23(12-24(14-35)31(21)46)25-18-44(32-30(25)33(47)43(20-37-32)6-4-5-22-15-38-41(3)17-22)19-29(45)39-27-13-28(36-16-26(27)34)42-9-7-40(2)8-10-42/h11-13,15-18,20,46H,6-10,19H2,1-3H3,(H,36,39,45)

IUPAC InChI key

CMQWRJRMCRNHCO-UHFFFAOYSA-N
7SZ

wwPDB Information

Atom count

78 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-19

Last modified at

2022-08-19

Status

Released

Obsoleted

Not Assigned