Chemical Components in the PDB

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68R : Summary

Code

68R

One-letter code

X

Molecule name

2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one
OpenEye OEToolkits 2.0.4 2-[(1~{S})-1-[[6-azanyl-5-[2-(1~{H}-pyrazol-4-yl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloranyl-3-phenyl-quinazolin-4-one

Formula

C25 H19 Cl N8 O

Formal charge

0

Molecular weight

482.924 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(N(c1ccccc1)C(=Nc3cccc(Cl)c23)C(C)Nc4c(c(N)ncn4)C#Cc5cnnc5)=O
SMILES CACTVS 3.385 C[CH](Nc1ncnc(N)c1C#Cc2c[nH]nc2)C3=Nc4cccc(Cl)c4C(=O)N3c5ccccc5
SMILES OpenEye OEToolkits 2.0.4 CC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(ncn4)N)C#Cc5c[nH]nc5
Canonical SMILES CACTVS 3.385 C[C@H](Nc1ncnc(N)c1C#Cc2c[nH]nc2)C3=Nc4cccc(Cl)c4C(=O)N3c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(ncn4)N)C#Cc5c[nH]nc5

IUPAC InChI

InChI=1S/C25H19ClN8O/c1-15(32-23-18(22(27)28-14-29-23)11-10-16-12-30-31-13-16)24-33-20-9-5-8-19(26)21(20)25(35)34(24)17-6-3-2-4-7-17/h2-9,12-15H,1H3,(H,30,31)(H3,27,28,29,32)/t15-/m0/s1

IUPAC InChI key

QSVWZWFVMMFIJE-HNNXBMFYSA-N
68R

wwPDB Information

Atom count

54 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-17

Last modified at

2017-02-17

Status

Released

Obsoleted

Not Assigned