Chemical Components in the PDB

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ZUD : Summary

Code

ZUD

One-letter code

X

Molecule name

Udenafil

Systematic names

ProgramVersionName
ACDLabs 12.01 (3P)-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-4-propoxybenzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 3-(1-methyl-7-oxidanylidene-3-propyl-4~{H}-pyrazolo[4,3-d]pyrimidin-5-yl)-~{N}-[2-[(2~{R})-1-methylpyrrolidin-2-yl]ethyl]-4-propoxy-benzenesulfonamide

Formula

C25 H36 N6 O4 S

Formal charge

0

Molecular weight

516.656 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN1CCCC1CCNS(=O)(=O)c1cc(C2=NC(=O)c3c(N2)c(nn3C)CCC)c(OCCC)cc1
SMILES CACTVS 3.385 CCCOc1ccc(cc1C2=NC(=O)c3n(C)nc(CCC)c3N2)[S](=O)(=O)NCC[CH]4CCCN4C
SMILES OpenEye OEToolkits 2.0.7 CCCc1c2c(n(n1)C)C(=O)N=C(N2)c3cc(ccc3OCCC)S(=O)(=O)NCCC4CCCN4C
Canonical SMILES CACTVS 3.385 CCCOc1ccc(cc1C2=NC(=O)c3n(C)nc(CCC)c3N2)[S](=O)(=O)NCC[C@H]4CCCN4C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCc1c2c(n(n1)C)C(=O)N=C(N2)c3cc(ccc3OCCC)S(=O)(=O)NCC[C@H]4CCCN4C

IUPAC InChI

InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)/t17-/m1/s1

IUPAC InChI key

IYFNEFQTYQPVOC-QGZVFWFLSA-N
ZUD

wwPDB Information

Atom count

72 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-10-06

Last modified at

2024-01-12

Status

Released

Obsoleted

Not Assigned