Chemical Components in the PDB

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O1I : Summary

Code

O1I

One-letter code

X

Molecule name

(2S)-2-(3-chlorophenyl)-3-hydroxy-N-(4-methylpyridin-3-yl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(3-chlorophenyl)-3-hydroxy-N-(4-methylpyridin-3-yl)propanamide
OpenEye OEToolkits 2.0.7 (2~{S})-2-(3-chlorophenyl)-~{N}-(4-methylpyridin-3-yl)-3-oxidanyl-propanamide

Formula

C15 H15 Cl N2 O2

Formal charge

0

Molecular weight

290.745 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)C(CO)c1cccc(Cl)c1
SMILES CACTVS 3.385 Cc1ccncc1NC(=O)[CH](CO)c2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)C(CO)c2cccc(c2)Cl
Canonical SMILES CACTVS 3.385 Cc1ccncc1NC(=O)[C@H](CO)c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)[C@H](CO)c2cccc(c2)Cl

IUPAC InChI

InChI=1S/C15H15ClN2O2/c1-10-5-6-17-8-14(10)18-15(20)13(9-19)11-3-2-4-12(16)7-11/h2-8,13,19H,9H2,1H3,(H,18,20)/t13-/m1/s1

IUPAC InChI key

YUJIYWCEKJSKBQ-CYBMUJFWSA-N
O1I

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned