Chemical Components in the PDB

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7ZK : Summary

Code

7ZK

One-letter code

X

Molecule name

2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
OpenEye OEToolkits 2.0.7 2-[(3~{R})-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine

Formula

C27 H29 I N6 O

Formal charge

0

Molecular weight

580.463 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCCN1CCC(C1)n1cnc(c2ccc(I)cc2)c1c1ccnc(Oc2cc(C)cc(C)c2)n1
SMILES CACTVS 3.385 Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[CH]5CCN(CCN)C5)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3C4CCN(C4)CCN)c5ccc(cc5)I)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[C@@H]5CCN(CCN)C5)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3[C@@H]4CCN(C4)CCN)c5ccc(cc5)I)C

IUPAC InChI

InChI=1S/C27H29IN6O/c1-18-13-19(2)15-23(14-18)35-27-30-10-7-24(32-27)26-25(20-3-5-21(28)6-4-20)31-17-34(26)22-8-11-33(16-22)12-9-29/h3-7,10,13-15,17,22H,8-9,11-12,16,29H2,1-2H3/t22-/m1/s1

IUPAC InChI key

FUMVZWZADKRAGU-JOCHJYFZSA-N
7ZK

wwPDB Information

Atom count

64 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-24

Last modified at

2022-01-14

Status

Released

Obsoleted

Not Assigned