Chemical Components in the PDB

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RIK : Summary

Code

RIK

One-letter code

X

Molecule name

3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid
OpenEye OEToolkits 2.0.7 3-[(2~{R})-4-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid

Formula

C17 H17 F N4 O3

Formal charge

0

Molecular weight

344.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
SMILES CACTVS 3.385 OC(=O)CC[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)CCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@@H](C4)CCC(=O)O

IUPAC InChI

InChI=1S/C17H17FN4O3/c18-10-1-3-12-13(7-10)21-16-15(12)17(20-9-19-16)22-5-6-25-11(8-22)2-4-14(23)24/h1,3,7,9,11H,2,4-6,8H2,(H,23,24)(H,19,20,21)/t11-/m1/s1

IUPAC InChI key

USMUUUCYHOVMGT-LLVKDONJSA-N
RIK

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned