Chemical Components in the PDB

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TS7 : Summary

Code

TS7

One-letter code

X

Molecule name

[(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OpenEye OEToolkits 2.0.7 [(1~{R})-6-oxidanyl-1-[4-(1-propylazetidin-3-yl)oxyphenyl]spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

Formula

C30 H32 N2 O3

Formal charge

0

Molecular weight

468.587 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCN1CC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
SMILES CACTVS 3.385 CCCN1CC(C1)Oc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
SMILES OpenEye OEToolkits 2.0.7 CCCN1CC(C1)Oc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
Canonical SMILES CACTVS 3.385 CCCN1CC(C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCN1CC(C1)Oc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

IUPAC InChI

InChI=1S/C30H32N2O3/c1-2-16-31-19-26(20-31)35-25-11-8-21(9-12-25)28-27-13-10-24(33)17-23(27)18-30(14-15-30)32(28)29(34)22-6-4-3-5-7-22/h3-13,17,26,28,33H,2,14-16,18-20H2,1H3/t28-/m1/s1

IUPAC InChI key

GPFZMYCFXRTLLF-MUUNZHRXSA-N
TS7

wwPDB Information

Atom count

67 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-28

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned