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Q6S : Summary

Code

Q6S

One-letter code

X

Molecule name

N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits 2.0.7 3-[(2-azanylidene-3-methyl-imidazol-1-yl)methyl]-~{N}-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoranyl-2-methyl-phenyl)benzamide

Formula

C28 H29 F N4 O3

Formal charge

0

Molecular weight

488.553 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(Cc1cc(cc(c1)OC)OC)C(=O)c3cc(CN2C(/N(C)C=C2)=N)cc(c3)c4ccc(cc4C)F
SMILES CACTVS 3.385 COc1cc(CNC(=O)c2cc(CN3C=CN(C)C3=N)cc(c2)c4ccc(F)cc4C)cc(OC)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1c2cc(cc(c2)C(=O)NCc3cc(cc(c3)OC)OC)CN4C=CN(C4=N)C)F
Canonical SMILES CACTVS 3.385 COc1cc(CNC(=O)c2cc(CN3C=CN(C)C3=N)cc(c2)c4ccc(F)cc4C)cc(OC)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=O)NCc3cc(cc(c3)OC)OC)c4ccc(cc4C)F)C

IUPAC InChI

InChI=1S/C28H29FN4O3/c1-18-9-23(29)5-6-26(18)21-10-20(17-33-8-7-32(2)28(33)30)11-22(14-21)27(34)31-16-19-12-24(35-3)15-25(13-19)36-4/h5-15,30H,16-17H2,1-4H3,(H,31,34)/b30-28+

IUPAC InChI key

PSABMKXBOJUOBD-SJCQXOIGSA-N
Q6S

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

2019-09-26

Last modified at

2019-12-27

Status

Released

Obsoleted

Not Assigned