Chemical Components in the PDB

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97Y : Summary

Code

97Y

One-letter code

X

Molecule name

N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine
OpenEye OEToolkits 2.0.6 3-[[4-[(~{R})-(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)imidazol-1-yl]pyridin-3-yl]amino]methyl]phenyl]carbonylamino]propanoic acid

Formula

C26 H28 F3 N5 O3

Formal charge

0

Molecular weight

515.527 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(Nc1cnc(cc1)n2cc(C(F)(F)F)nc2)(C3CC(C)(C)C3)c4ccc(cc4)C(=O)NCCC(O)=O
SMILES CACTVS 3.385 CC1(C)CC(C1)[CH](Nc2ccc(nc2)n3cnc(c3)C(F)(F)F)c4ccc(cc4)C(=O)NCCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC1(CC(C1)C(c2ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)(F)F)C
Canonical SMILES CACTVS 3.385 CC1(C)CC(C1)[C@@H](Nc2ccc(nc2)n3cnc(c3)C(F)(F)F)c4ccc(cc4)C(=O)NCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1(CC(C1)[C@H](c2ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)(F)F)C

IUPAC InChI

InChI=1S/C26H28F3N5O3/c1-25(2)11-18(12-25)23(16-3-5-17(6-4-16)24(37)30-10-9-22(35)36)33-19-7-8-21(31-13-19)34-14-20(32-15-34)26(27,28)29/h3-8,13-15,18,23,33H,9-12H2,1-2H3,(H,30,37)(H,35,36)/t23-/m0/s1

IUPAC InChI key

MYZIDYJMNWEJMC-QHCPKHFHSA-N
97Y

wwPDB Information

Atom count

65 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-06

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned