Chemical Components in the PDB

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3HV : Summary

Code

3HV

One-letter code

X

Molecule name

5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
OpenEye OEToolkits 1.7.6 5-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

Formula

C31 H21 Cl2 N3 O5 S

Formal charge

0

Molecular weight

618.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CN5C(=S)c4ccc(cc4CC5)c6oc(C(=O)O)cc6
SMILES CACTVS 3.385 OC(=O)c1oc(cc1)c2ccc3C(=S)N(CCc3c2)Cc4ccc(cc4)c5cc(nn5c6ccc(Cl)c(Cl)c6)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CN2CCc3cc(ccc3C2=S)c4ccc(o4)C(=O)O)c5cc(nn5c6ccc(c(c6)Cl)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1oc(cc1)c2ccc3C(=S)N(CCc3c2)Cc4ccc(cc4)c5cc(nn5c6ccc(Cl)c(Cl)c6)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CN2CCc3cc(ccc3C2=S)c4ccc(o4)C(=O)O)c5cc(nn5c6ccc(c(c6)Cl)Cl)C(=O)O

IUPAC InChI

InChI=1S/C31H21Cl2N3O5S/c32-23-8-6-21(14-24(23)33)36-26(15-25(34-36)30(37)38)18-3-1-17(2-4-18)16-35-12-11-19-13-20(5-7-22(19)29(35)42)27-9-10-28(41-27)31(39)40/h1-10,13-15H,11-12,16H2,(H,37,38)(H,39,40)

IUPAC InChI key

OSYHMYWMHCPKMQ-UHFFFAOYSA-N
3HV

wwPDB Information

Atom count

63 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-20

Last modified at

2014-11-14

Status

Released

Obsoleted

Not Assigned