Chemical Components in the PDB

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YMX : Summary

Code

YMX

One-letter code

X

Molecule name

Entrectinib

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[(3,5-difluorophenyl)methyl]-3H-indazol-3-ylidene}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide
OpenEye OEToolkits 1.7.6 N-[5-[[3,5-bis(fluoranyl)phenyl]methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

Formula

C31 H34 F2 N6 O2

Formal charge

0

Molecular weight

560.637 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c6c4N=N\C(=N\C(=O)c2ccc(N1CCN(C)CC1)cc2NC3CCOCC3)c4cc(Cc5cc(F)cc(F)c5)c6
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC6CCOCC6)c2
SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2ccc(c(c2)NC3CCOCC3)C(=O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC6CCOCC6)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2ccc(c(c2)NC3CCOCC3)C(=O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F

IUPAC InChI

InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)

IUPAC InChI key

HAYYBYPASCDWEQ-UHFFFAOYSA-N
YMX

wwPDB Information

Atom count

75 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-01

Last modified at

2016-08-05

Status

Released

Obsoleted

Not Assigned