Chemical Components in the PDB

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BW4 : Summary

Code

BW4

One-letter code

X

Molecule name

methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
OpenEye OEToolkits 2.0.6 methyl 2-[2-[2-chloranyl-5-[(2~{R})-3-(methylamino)-2-oxidanyl-propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

Formula

C29 H37 Cl N6 O5

Formal charge

0

Molecular weight

585.094 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nc(c(c(n1)c2c(C)onc2C)C)N4CC3(CCN(C(OC)=O)CC3)C4)c5c(ccc(c5)OCC(O)CNC)Cl
SMILES CACTVS 3.385 CNC[CH](O)COc1ccc(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC)C3)c(C)c(n2)c5c(C)onc5C
SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc(nc1N2CC3(C2)CCN(CC3)C(=O)OC)c4cc(ccc4Cl)OCC(CNC)O)c5c(noc5C)C
Canonical SMILES CACTVS 3.385 CNC[C@@H](O)COc1ccc(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC)C3)c(C)c(n2)c5c(C)onc5C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc(nc1N2CC3(C2)CCN(CC3)C(=O)OC)c4cc(ccc4Cl)OC[C@@H](CNC)O)c5c(noc5C)C

IUPAC InChI

InChI=1S/C29H37ClN6O5/c1-17-25(24-18(2)34-41-19(24)3)32-26(22-12-21(6-7-23(22)30)40-14-20(37)13-31-4)33-27(17)36-15-29(16-36)8-10-35(11-9-29)28(38)39-5/h6-7,12,20,31,37H,8-11,13-16H2,1-5H3/t20-/m1/s1

IUPAC InChI key

OWCOTUVKROVONT-HXUWFJFHSA-N
BW4

wwPDB Information

Atom count

78 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-28

Last modified at

2018-02-02

Status

Released

Obsoleted

Not Assigned