Chemical Components in the PDB

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TV7 : Summary

Code

TV7

One-letter code

X

Molecule name

(1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide
OpenEye OEToolkits 2.0.7 (2~{S})-6-ethyl-~{N}-[(1~{S})-1-[5-(2-methoxyquinolin-3-yl)-1~{H}-imidazol-2-yl]-7,7-bis(oxidanyl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide

Formula

C32 H45 N5 O4

Formal charge

0

Molecular weight

563.731 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)C(CCCCCC(c3ncc(c1c(nc2c(c1)cccc2)OC)n3)NC(=O)C5CC45CCN(CC)CC4)(O)O
SMILES CACTVS 3.385 CCN1CCC2(CC1)C[CH]2C(=O)N[CH](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4cc5ccccc5nc4OC
SMILES OpenEye OEToolkits 2.0.7 CCC(CCCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CC45CCN(CC5)CC)(O)O
Canonical SMILES CACTVS 3.385 CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4cc5ccccc5nc4OC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(CCCCC[C@@H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)[C@H]4CC45CCN(CC5)CC)(O)O

IUPAC InChI

InChI=1S/C32H45N5O4/c1-4-32(39,40)14-10-6-7-13-26(35-29(38)24-20-31(24)15-17-37(5-2)18-16-31)28-33-21-27(34-28)23-19-22-11-8-9-12-25(22)36-30(23)41-3/h8-9,11-12,19,21,24,26,39-40H,4-7,10,13-18,20H2,1-3H3,(H,33,34)(H,35,38)/t24-,26+/m1/s1

IUPAC InChI key

YPIRISRXAGVBOC-RSXGOPAZSA-N
TV7

wwPDB Information

Atom count

86 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-01

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned