Chemical Components in the PDB

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9IT : Summary

Code

9IT

One-letter code

X

Molecule name

2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid

Formula

C29 H26 N2 O7

Formal charge

0

Molecular weight

514.526 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cccc(C)c4)cc12
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)C(=O)c2cc(c(c(c2)C)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC)C
Canonical SMILES CACTVS 3.385 COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cccc(C)c4)cc12
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)C(=O)c2cc(c(c(c2)C)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC)C

IUPAC InChI

InChI=1S/C29H26N2O7/c1-15-6-5-7-18(10-15)25(34)19-11-16(2)27(17(3)12-19)38-20-8-9-21-22(13-20)29(37-4)31-24(26(21)35)28(36)30-14-23(32)33/h5-13,35H,14H2,1-4H3,(H,30,36)(H,32,33)

IUPAC InChI key

MXIPXHVKKFYVCB-UHFFFAOYSA-N
9IT

wwPDB Information

Atom count

64 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-18

Last modified at

2022-05-13

Status

Released

Obsoleted

Not Assigned