Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1AA0 : Summary

Code

A1AA0

One-letter code

X

Molecule name

4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide
OpenEye OEToolkits 2.0.7 4,6,7-tris(fluoranyl)-~{N}-[(2~{S})-1-[(2'~{S},3~{R})-2'-(iminomethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-~{N}-methyl-1~{H}-indole-2-carboxamide

Formula

C28 H28 F3 N5 O3

Formal charge

0

Molecular weight

539.549 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(F)c(F)c2[NH]c(cc12)C(=O)N(C)C(CC(C)C)C(=O)N1CC2(CC1C=N)c1ccccc1NC2=O
SMILES CACTVS 3.385 CC(C)C[CH](N(C)C(=O)c1[nH]c2c(F)c(F)cc(F)c2c1)C(=O)N3C[C]4(C[CH]3C=N)C(=O)Nc5ccccc45
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)N1CC2(CC1C=N)c3ccccc3NC2=O)N(C)C(=O)c4cc5c(cc(c(c5[nH]4)F)F)F
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N(C)C(=O)c1[nH]c2c(F)c(F)cc(F)c2c1)C(=O)N3C[C@]4(C[C@H]3C=N)C(=O)Nc5ccccc45
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C/[C@@H]1C[C@]2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)c3cc4c(cc(c(c4[nH]3)F)F)F)c5ccccc5NC2=O

IUPAC InChI

InChI=1S/C28H28F3N5O3/c1-14(2)8-22(35(3)25(37)21-9-16-18(29)10-19(30)23(31)24(16)33-21)26(38)36-13-28(11-15(36)12-32)17-6-4-5-7-20(17)34-27(28)39/h4-7,9-10,12,14-15,22,32-33H,8,11,13H2,1-3H3,(H,34,39)/b32-12+/t15-,22+,28+/m1/s1

IUPAC InChI key

HTIJRVKDMBVLCG-RAAJOXOESA-N
A1AA0

wwPDB Information

Atom count

67 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-03

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned