Chemical Components in the PDB

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E3I : Summary

Code

E3I

One-letter code

X

Molecule name

3-chloro-5-{7-[2-({5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-5-{7-[2-({5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
OpenEye OEToolkits 2.0.7 3-chloranyl-5-[7-[2-[[5-chloranyl-2-[(2~{S})-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-yl]amino]-2-oxidanylidene-ethyl]-3-methyl-4-oxidanylidene-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxidanyl-benzamide

Formula

C30 H29 Cl2 F3 N8 O5

Formal charge

0

Molecular weight

709.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(=O)c1cc(cc(Cl)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCN(CC2C)C2COC2)c2N=C(N(C)C(=O)c12)C(F)(F)F
SMILES CACTVS 3.385 C[CH]1CN(CCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C(=Nc35)C(F)(F)F)c(Cl)cn2)C6COC6
SMILES OpenEye OEToolkits 2.0.7 CC1CN(CCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=C(N(C4=O)C)C(F)(F)F)c5cc(c(c(c5)Cl)O)C(=O)N)C6COC6
Canonical SMILES CACTVS 3.385 C[C@H]1CN(CCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C(=Nc35)C(F)(F)F)c(Cl)cn2)C6COC6
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CN(CCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=C(N(C4=O)C)C(F)(F)F)c5cc(c(c(c5)Cl)O)C(=O)N)C6COC6

IUPAC InChI

InChI=1S/C30H29Cl2F3N8O5/c1-14-9-41(16-12-48-13-16)3-4-43(14)22-7-21(20(32)8-37-22)38-23(44)11-42-10-18(15-5-17(26(36)46)25(45)19(31)6-15)24-27(42)39-29(30(33,34)35)40(2)28(24)47/h5-8,10,14,16,45H,3-4,9,11-13H2,1-2H3,(H2,36,46)(H,37,38,44)/t14-/m0/s1

IUPAC InChI key

KEVLSWXLPHCNJR-AWEZNQCLSA-N
E3I

wwPDB Information

Atom count

77 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-01

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned