Chemical Components in the PDB

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TV3 : Summary

Code

TV3

One-letter code

X

Molecule name

[(1'R)-6'-hydroxy-1'-(4-{[(3R)-1-propylpyrrolidin-3-yl]methoxy}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-{[(3R)-1-propylpyrrolidin-3-yl]methoxy}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-[[(3~{R})-1-propylpyrrolidin-3-yl]methoxy]phenyl]spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

Formula

C32 H36 N2 O3

Formal charge

0

Molecular weight

496.64 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCN1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
SMILES CACTVS 3.385 CCCN1CC[CH](COc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
SMILES OpenEye OEToolkits 2.0.7 CCCN1CCC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
Canonical SMILES CACTVS 3.385 CCCN1CC[C@@H](COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCN1CC[C@H](C1)COc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

IUPAC InChI

InChI=1S/C32H36N2O3/c1-2-17-33-18-14-23(21-33)22-37-28-11-8-24(9-12-28)30-29-13-10-27(35)19-26(29)20-32(15-16-32)34(30)31(36)25-6-4-3-5-7-25/h3-13,19,23,30,35H,2,14-18,20-22H2,1H3/t23-,30-/m1/s1

IUPAC InChI key

YWXZATRLFWYLOV-WVXBCFDCSA-N
TV3

wwPDB Information

Atom count

73 (37 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