Chemical Components in the PDB

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I2D : Summary

Code

I2D

One-letter code

X

Molecule name

N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-2-pyridin-3-yl-ethanamide

Formula

C23 H19 Cl N4 O

Formal charge

0

Molecular weight

402.876 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)CN(c1ccc(cc1)c1c[NH]nc1)C(=O)Cc1cccnc1
SMILES CACTVS 3.385 Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(=O)Cc4cccnc4
Canonical SMILES CACTVS 3.385 Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(=O)Cc4cccnc4

IUPAC InChI

InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27)

IUPAC InChI key

LLFIKGDQQRLTFJ-UHFFFAOYSA-N
I2D

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-07

Last modified at

2023-01-06

Status

Released

Obsoleted

Not Assigned