Chemical Components in the PDB

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FZC : Summary

Code

FZC

One-letter code

X

Molecule name

(1~{R},3~{S})-3-[[6-[2-chloranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexan-1-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},3~{S})-3-[[6-[2-chloranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexan-1-amine

Formula

C25 H26 Cl N5 O2

Formal charge

0

Molecular weight

463.959 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccnc(Oc2ccc(c(Cl)c2)c3cc4[nH]nc(C)c4c(O[CH]5CCC[CH](N)C5)c3)n1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccnc(n1)Oc2ccc(c(c2)Cl)c3cc4c(c(n[nH]4)C)c(c3)OC5CCCC(C5)N
Canonical SMILES CACTVS 3.385 Cc1ccnc(Oc2ccc(c(Cl)c2)c3cc4[nH]nc(C)c4c(O[C@H]5CCC[C@@H](N)C5)c3)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccnc(n1)Oc2ccc(c(c2)Cl)c3cc4c(c(n[nH]4)C)c(c3)O[C@H]5CCC[C@H](C5)N

IUPAC InChI

InChI=1S/C25H26ClN5O2/c1-14-8-9-28-25(29-14)33-19-6-7-20(21(26)13-19)16-10-22-24(15(2)30-31-22)23(11-16)32-18-5-3-4-17(27)12-18/h6-11,13,17-18H,3-5,12,27H2,1-2H3,(H,30,31)/t17-,18+/m1/s1

IUPAC InChI key

NKDAXLGSBPGRHC-MSOLQXFVSA-N
FZC

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-30

Last modified at

2023-02-24

Status

Released

Obsoleted

Not Assigned