Chemical Components in the PDB

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KVF : Summary

Code

KVF

One-letter code

X

Molecule name

(2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide
OpenEye OEToolkits 2.0.7 (2~{S})-2-(3-chlorophenyl)-~{N}-(5-methylpyridazin-4-yl)butanamide

Formula

C15 H16 Cl N3 O

Formal charge

0

Molecular weight

289.76 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cnncc1NC(=O)C(CC)c1cccc(Cl)c1
SMILES CACTVS 3.385 CC[CH](C(=O)Nc1cnncc1C)c2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 CCC(c1cccc(c1)Cl)C(=O)Nc2cnncc2C
Canonical SMILES CACTVS 3.385 CC[C@H](C(=O)Nc1cnncc1C)c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C

IUPAC InChI

InChI=1S/C15H16ClN3O/c1-3-13(11-5-4-6-12(16)7-11)15(20)19-14-9-18-17-8-10(14)2/h4-9,13H,3H2,1-2H3,(H,17,19,20)/t13-/m0/s1

IUPAC InChI key

AATSBPIJUYIMKX-ZDUSSCGKSA-N
KVF

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-14

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned