Chemical Components in the PDB

pdbe.org/chem
spacer

1WP : Summary

Code

1WP

One-letter code

X

Molecule name

(3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
OpenEye OEToolkits 1.7.6 (3aR,7aR)-3a-[3-(5-chloranylpyridin-3-yl)phenyl]-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine

Formula

C18 H18 Cl N3 O

Formal charge

0

Molecular weight

327.808 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(cnc1)c2cccc(c2)C34N=C(OC4CCCC3)N
SMILES CACTVS 3.385 NC1=N[C]2(CCCC[CH]2O1)c3cccc(c3)c4cncc(Cl)c4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C23CCCCC2OC(=N3)N)c4cc(cnc4)Cl
Canonical SMILES CACTVS 3.385 NC1=N[C@]2(CCCC[C@H]2O1)c3cccc(c3)c4cncc(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)[C@]23CCCC[C@H]2OC(=N3)N)c4cc(cnc4)Cl

IUPAC InChI

InChI=1S/C18H18ClN3O/c19-15-9-13(10-21-11-15)12-4-3-5-14(8-12)18-7-2-1-6-16(18)23-17(20)22-18/h3-5,8-11,16H,1-2,6-7H2,(H2,20,22)/t16-,18-/m1/s1

IUPAC InChI key

NVRCQOQFKIFZLP-SJLPKXTDSA-N
1WP

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-11

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned