Chemical Components in the PDB

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V52 : Summary

Code

V52

One-letter code

X

Molecule name

1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one

Systematic names

Not Assigned

Formula

C24 H23 Cl N6 O2

Formal charge

0

Molecular weight

462.931 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N1CCN2[CH](COc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCN2c3c4c(cc(c(c4OCC2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCN2[C@H](COc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCN2c3c4c(cc(c(c4OC[C@@H]2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3

IUPAC InChI

InChI=1S/C24H23ClN6O2/c1-3-19(32)30-6-7-31-14(10-30)11-33-23-21-18(26-12-27-24(21)31)8-15(22(23)25)20-13(2)4-5-17-16(20)9-28-29-17/h4-5,8-9,12,14H,3,6-7,10-11H2,1-2H3,(H,28,29)/t14-/m0/s1

IUPAC InChI key

PWTZCWDPTMAUQB-AWEZNQCLSA-N
V52

wwPDB Information

Atom count

56 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-14

Last modified at

2022-04-15

Status

Released

Obsoleted

Not Assigned