Chemical Components in the PDB

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WYJ : Summary

Code

WYJ

One-letter code

X

Molecule name

[(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol
OpenEye OEToolkits 2.0.7 [(2~{S},6~{R})-6-methyl-4-(9~{H}-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol

Formula

C16 H18 N4 O2

Formal charge

0

Molecular weight

298.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4cc2c(c1c(ncnc1n2)N3CC(C)OC(CO)C3)cc4
SMILES CACTVS 3.385 C[CH]1CN(C[CH](CO)O1)c2ncnc3[nH]c4ccccc4c23
SMILES OpenEye OEToolkits 2.0.7 CC1CN(CC(O1)CO)c2c3c4ccccc4[nH]c3ncn2
Canonical SMILES CACTVS 3.385 C[C@@H]1CN(C[C@@H](CO)O1)c2ncnc3[nH]c4ccccc4c23
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CN(C[C@H](O1)CO)c2c3c4ccccc4[nH]c3ncn2

IUPAC InChI

InChI=1S/C16H18N4O2/c1-10-6-20(7-11(8-21)22-10)16-14-12-4-2-3-5-13(12)19-15(14)17-9-18-16/h2-5,9-11,21H,6-8H2,1H3,(H,17,18,19)/t10-,11+/m1/s1

IUPAC InChI key

SSHCMXMCAMBDLI-MNOVXSKESA-N
WYJ

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-17

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned