Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GIL : Summary

Code

GIL

One-letter code

X

Molecule name

2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-(DIISOPROPYLAMINO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-[(ISOBUTYLAMINO)CARBONYL]BEN ZOIC ACID

Synonyms

PD0297121

Systematic names

ProgramVersionName
ACDLabs 10.04 2-({4-[bis(1-methylethyl)amino]-6-(3-carbamimidoylphenoxy)-3,5-difluoropyridin-2-yl}oxy)-5-[(2-methylpropyl)carbamoyl]benzoic acid
OpenEye OEToolkits 1.5.0 2-[6-(3-carbamimidoylphenoxy)-4-(di(propan-2-yl)amino)-3,5-difluoro-pyridin-2-yl]oxy-5-(2-methylpropylcarbamoyl)benzoic acid

Formula

C30 H35 F2 N5 O5

Formal charge

0

Molecular weight

583.626 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCC(C)C)c3ccc(Oc2nc(Oc1cc(C(=[N@H])N)ccc1)c(F)c(c2F)N(C(C)C)C(C)C)c(C(=O)O)c3
SMILES CACTVS 3.341 CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(c3)C(N)=N)c(F)c(N(C(C)C)C(C)C)c2F)c(c1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1cccc(c1)Oc2c(c(c(c(n2)Oc3ccc(cc3C(=O)O)C(=O)NCC(C)C)F)N(C(C)C)C(C)C)F)N
Canonical SMILES CACTVS 3.341 CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(c3)C(N)=N)c(F)c(N(C(C)C)C(C)C)c2F)c(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1cccc(c1)Oc2c(c(c(c(n2)Oc3ccc(cc3C(=O)O)C(=O)NCC(C)C)F)N(C(C)C)C(C)C)F)/N

IUPAC InChI

InChI=1S/C30H35F2N5O5/c1-15(2)14-35-27(38)19-10-11-22(21(13-19)30(39)40)42-29-24(32)25(37(16(3)4)17(5)6)23(31)28(36-29)41-20-9-7-8-18(12-20)26(33)34/h7-13,15-17H,14H2,1-6H3,(H3,33,34)(H,35,38)(H,39,40)

IUPAC InChI key

JLWMMYZWEHHTFF-UHFFFAOYSA-N
GIL

wwPDB Information

Atom count

77 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned