Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

A1APJ : Summary

Code

A1APJ

One-letter code

X

Molecule name

(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-4-(4-chloranyl-2-fluoranyl-phenyl)-5-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-3-carboxamide

Formula

C24 H19 Cl2 F2 N5 O2

Formal charge

0

Molecular weight

518.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1cc(cn1)c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F
SMILES CACTVS 3.385 Cn1cc(cn1)c2[nH]cc(C(=O)N[CH](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2c(c(c[nH]2)C(=O)NC(CC(=O)N)c3ccc(c(c3)Cl)F)c4ccc(cc4F)Cl
Canonical SMILES CACTVS 3.385 Cn1cc(cn1)c2[nH]cc(C(=O)N[C@@H](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2c(c(c[nH]2)C(=O)N[C@@H](CC(=O)N)c3ccc(c(c3)Cl)F)c4ccc(cc4F)Cl

IUPAC InChI

InChI=1S/C24H19Cl2F2N5O2/c1-33-11-13(9-31-33)23-22(15-4-3-14(25)7-19(15)28)16(10-30-23)24(35)32-20(8-21(29)34)12-2-5-18(27)17(26)6-12/h2-7,9-11,20,30H,8H2,1H3,(H2,29,34)(H,32,35)/t20-/m0/s1

IUPAC InChI key

SESGVGCDODCKGG-FQEVSTJZSA-N
A1APJ

wwPDB Information

Atom count

54 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-22

Last modified at

2024-04-26

Status

Released

Obsoleted

Not Assigned