Chemical Components in the PDB

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A5B : Summary

Code

A5B

One-letter code

X

Molecule name

alisertib

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid
OpenEye OEToolkits 2.0.4 4-[[9-chloranyl-7-(2-fluoranyl-6-methoxy-phenyl)-5~{H}-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-benzoic acid

Formula

C27 H20 Cl F N4 O4

Formal charge

0

Molecular weight

518.924 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1cc(ccc1C(O)=O)Nc2nc3c(cn2)CN=C(c4c3ccc(Cl)c4)c5c(F)cccc5OC
SMILES CACTVS 3.385 COc1cccc(F)c1C2=NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(Cl)cc25
SMILES OpenEye OEToolkits 2.0.4 COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)C(=O)O)F
Canonical SMILES CACTVS 3.385 COc1cccc(F)c1C2=NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(Cl)cc25
Canonical SMILES OpenEye OEToolkits 2.0.4 COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)C(=O)O)F

IUPAC InChI

InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)

IUPAC InChI key

ZLHFILGSQDJULK-UHFFFAOYSA-N
A5B

wwPDB Information

Atom count

57 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-21

Last modified at

2016-11-04

Status

Released

Obsoleted

Not Assigned