Chemical Components in the PDB

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HZV : Summary

Code

HZV

One-letter code

X

Molecule name

2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits 2.0.6 2-[(~{R})-[3-[4-(dimethylamino)butanoylamino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid

Formula

C28 H36 N4 O4 S

Formal charge

0

Molecular weight

524.675 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(O)c2c1sc(cc1ncc2)C(c3cc(ccc3)NC(CCCN(C)C)=O)OCCN4CCCCC4
SMILES CACTVS 3.385 CN(C)CCCC(=O)Nc1cccc(c1)[CH](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4
Canonical SMILES CACTVS 3.385 CN(C)CCCC(=O)Nc1cccc(c1)[C@@H](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCC(=O)Nc1cccc(c1)[C@H](c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4

IUPAC InChI

InChI=1S/C28H36N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6,8-9,11-12,18-19,26H,3-5,7,10,13-17H2,1-2H3,(H,30,33)(H,34,35)/t26-/m1/s1

IUPAC InChI key

GTUZDQNWYGEDTB-AREMUKBSSA-N
HZV

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

2018-08-01

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned