Chemical Components in the PDB

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Q67 : Summary

Code

Q67

One-letter code

X

Molecule name

N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
OpenEye OEToolkits 1.9.2 (2S)-2-[[2,3-bis(chloranyl)phenyl]amino]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide

Formula

C21 H16 Cl2 N4 O2

Formal charge

0

Molecular weight

427.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cccc(c4Cl)Cl
SMILES CACTVS 3.385 C[CH](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
SMILES OpenEye OEToolkits 1.9.2 CC(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl
Canonical SMILES CACTVS 3.385 C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl

IUPAC InChI

InChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1

IUPAC InChI key

IMBVKBZWLRXRAW-LBPRGKRZSA-N
Q67

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-12

Last modified at

2015-06-12

Status

Released

Obsoleted

Not Assigned