Chemical Components in the PDB

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Y5C : Summary

Code

Y5C

One-letter code

X

Molecule name

4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid
OpenEye OEToolkits 2.0.7 4-[4-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluoranyl-benzoic acid

Formula

C17 H17 F N4 O3

Formal charge

0

Molecular weight

344.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21
SMILES CACTVS 3.385 NC1=Nc2ccn(CCCCc3ccc(C(O)=O)c(F)c3)c2C(=O)N1
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)O
Canonical SMILES CACTVS 3.385 NC1=Nc2ccn(CCCCc3ccc(C(O)=O)c(F)c3)c2C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)O

IUPAC InChI

InChI=1S/C17H17FN4O3/c18-12-9-10(4-5-11(12)16(24)25)3-1-2-7-22-8-6-13-14(22)15(23)21-17(19)20-13/h4-6,8-9H,1-3,7H2,(H,24,25)(H3,19,20,21,23)

IUPAC InChI key

MKEZEFIAXUENAX-UHFFFAOYSA-N
Y5C

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

2023-06-12

Last modified at

2024-02-16

Status

Released

Obsoleted

Not Assigned