Chemical Components in the PDB

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RBO : Summary

Code

RBO

One-letter code

X

Molecule name

[(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
OpenEye OEToolkits 2.0.7 2-[(2~{R})-4-(9~{H}-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]ethanoic acid

Formula

C16 H16 N4 O3

Formal charge

0

Molecular weight

312.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3ccccc3c12
SMILES CACTVS 3.385 OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3c([nH]2)ncnc3N4CCOC(C4)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3c([nH]2)ncnc3N4CCO[C@@H](C4)CC(=O)O

IUPAC InChI

InChI=1S/C16H16N4O3/c21-13(22)7-10-8-20(5-6-23-10)16-14-11-3-1-2-4-12(11)19-15(14)17-9-18-16/h1-4,9-10H,5-8H2,(H,21,22)(H,17,18,19)/t10-/m1/s1

IUPAC InChI key

XWEGCZDYAZUMMD-SNVBAGLBSA-N
RBO

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-22

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned