Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1AAD : Summary

Code

A1AAD

One-letter code

X

Molecule name

(2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2Z,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate
OpenEye OEToolkits 2.0.7 [(2~{S})-2-[(4~{R})-2-azanylidene-4-[4-(2-cyclopropyl-1,2,3-triazol-4-yl)phenyl]-5-oxidanylidene-4-[3,3,3-tris(fluoranyl)-2,2-dimethyl-propyl]imidazolidin-1-yl]-2-[3-[2-[bis(fluoranyl)methyl]-1,2,4-triazol-3-yl]-4-chloranyl-phenyl]ethyl] ~{N}-[1-[bis(fluoranyl)methyl]cyclopropyl]carbamate

Formula

C35 H34 Cl F7 N10 O3

Formal charge

0

Molecular weight

811.151 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)n1ncnc1c1cc(ccc1Cl)C(COC(=O)NC1(CC1)C(F)F)N1C(=O)C(CC(C)(C)C(F)(F)F)(NC1=N)c1ccc(cc1)c1cnn(n1)C1CC1
SMILES CACTVS 3.385 CC(C)(C[C]1(NC(=N)N([CH](COC(=O)NC2(CC2)C(F)F)c3ccc(Cl)c(c3)c4ncnn4C(F)F)C1=O)c5ccc(cc5)c6cnn(n6)C7CC7)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(C)(CC1(C(=O)N(C(=N)N1)C(COC(=O)NC2(CC2)C(F)F)c3ccc(c(c3)c4ncnn4C(F)F)Cl)c5ccc(cc5)c6cnn(n6)C7CC7)C(F)(F)F
Canonical SMILES CACTVS 3.385 CC(C)(C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)F)c3ccc(Cl)c(c3)c4ncnn4C(F)F)C1=O)c5ccc(cc5)c6cnn(n6)C7CC7)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C\1/N[C@](C(=O)N1[C@H](COC(=O)NC2(CC2)C(F)F)c3ccc(c(c3)c4ncnn4C(F)F)Cl)(CC(C)(C)C(F)(F)F)c5ccc(cc5)c6cnn(n6)C7CC7

IUPAC InChI

InChI=1S/C35H34ClF7N10O3/c1-32(2,35(41,42)43)16-34(20-6-3-18(4-7-20)24-14-46-53(50-24)21-8-9-21)28(54)51(30(44)48-34)25(15-56-31(55)49-33(11-12-33)27(37)38)19-5-10-23(36)22(13-19)26-45-17-47-52(26)29(39)40/h3-7,10,13-14,17,21,25,27,29H,8-9,11-12,15-16H2,1-2H3,(H2,44,48)(H,49,55)/t25-,34-/m1/s1

IUPAC InChI key

PZNXPIKYOCIJGV-QCBOHVIISA-N
A1AAD

wwPDB Information

Atom count

90 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-12-12

Last modified at

2024-03-01

Status

Released

Obsoleted

Not Assigned