Chemical Components in the PDB

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N97 : Summary

Code

N97

One-letter code

X

Molecule name

4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide
OpenEye OEToolkits 2.0.7 4-[(4-azanylcyclohexyl)amino]-~{N}-[3-[[2,5-bis(fluoranyl)phenyl]sulfonylamino]-6-chloranyl-2-fluoranyl-phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

Formula

C25 H22 Cl F3 N6 O3 S2

Formal charge

0

Molecular weight

611.059 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(ccc1F)F)S(Nc2c(c(c(cc2)Cl)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)F)(=O)=O
SMILES CACTVS 3.385 N[CH]1CC[CH](CC1)Nc2ncnc3c2scc3C(=O)Nc4c(F)c(N[S](=O)(=O)c5cc(F)ccc5F)ccc4Cl
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)S(=O)(=O)Nc2ccc(c(c2F)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)Cl)F
Canonical SMILES CACTVS 3.385 N[C@@H]1CC[C@H](CC1)Nc2ncnc3c2scc3C(=O)Nc4c(F)c(N[S](=O)(=O)c5cc(F)ccc5F)ccc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)S(=O)(=O)Nc2ccc(c(c2F)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)Cl)F

IUPAC InChI

InChI=1S/C25H22ClF3N6O3S2/c26-16-6-8-18(35-40(37,38)19-9-12(27)1-7-17(19)28)20(29)22(16)34-25(36)15-10-39-23-21(15)31-11-32-24(23)33-14-4-2-13(30)3-5-14/h1,6-11,13-14,35H,2-5,30H2,(H,34,36)(H,31,32,33)/t13-,14-

IUPAC InChI key

NALUYXQOXMHJMM-HDJSIYSDSA-N
N97

wwPDB Information

Atom count

62 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-08

Last modified at

2021-04-16

Status

Released

Obsoleted

Not Assigned