Chemical Components in the PDB

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2I0 : Summary

Code

2I0

One-letter code

X

Molecule name

1-[(3~{S})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-methoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(3~{S})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-methoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one

Formula

C27 H29 N5 O4

Formal charge

0

Molecular weight

487.55 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N1CC[CH](C1)n2cc(c(n2)c3cccc(OC)c3)c4ncnc5cc(OC)c(OC)cc45
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCC(C1)n2cc(c(n2)c3cccc(c3)OC)c4c5cc(c(cc5ncn4)OC)OC
Canonical SMILES CACTVS 3.385 CCC(=O)N1CC[C@@H](C1)n2cc(c(n2)c3cccc(OC)c3)c4ncnc5cc(OC)c(OC)cc45
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CC[C@@H](C1)n2cc(c(n2)c3cccc(c3)OC)c4c5cc(c(cc5ncn4)OC)OC

IUPAC InChI

InChI=1S/C27H29N5O4/c1-5-25(33)31-10-9-18(14-31)32-15-21(26(30-32)17-7-6-8-19(11-17)34-2)27-20-12-23(35-3)24(36-4)13-22(20)28-16-29-27/h6-8,11-13,15-16,18H,5,9-10,14H2,1-4H3/t18-/m0/s1

IUPAC InChI key

GCPIPIILBUNLJE-SFHVURJKSA-N
2I0

wwPDB Information

Atom count

65 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-11

Last modified at

2024-05-31

Status

Released

Obsoleted

Not Assigned