Chemical Components in the PDB

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YOO : Summary

Code

YOO

One-letter code

X

Molecule name

3-methoxy-5-(1-methylpiperidin-4-yl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methoxy-5-(1-methylpiperidin-4-yl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide
OpenEye OEToolkits 2.0.7 3-methoxy-5-(1-methylpiperidin-4-yl)-~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide

Formula

C24 H31 N3 O4 S

Formal charge

0

Molecular weight

457.586 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(NC(=O)c2cc(cc(OC)c2)C2CCN(C)CC2)cc1)N1CCCC1
SMILES CACTVS 3.385 COc1cc(cc(c1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC3)C4CCN(C)CC4
SMILES OpenEye OEToolkits 2.0.7 CN1CCC(CC1)c2cc(cc(c2)OC)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCC4
Canonical SMILES CACTVS 3.385 COc1cc(cc(c1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC3)C4CCN(C)CC4
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCC(CC1)c2cc(cc(c2)OC)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCC4

IUPAC InChI

InChI=1S/C24H31N3O4S/c1-26-13-9-18(10-14-26)19-15-20(17-22(16-19)31-2)24(28)25-21-5-7-23(8-6-21)32(29,30)27-11-3-4-12-27/h5-8,15-18H,3-4,9-14H2,1-2H3,(H,25,28)

IUPAC InChI key

JTGUXSIYSIXMPK-UHFFFAOYSA-N
YOO

wwPDB Information

Atom count

63 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-15

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned