Chemical Components in the PDB

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U8P : Summary

Code

U8P

One-letter code

X

Molecule name

tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate
OpenEye OEToolkits 2.0.7 ~{tert}-butyl 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonyl-azetidin-3-yl]pyrazol-4-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate

Formula

C27 H30 N8 O4 S

Formal charge

0

Molecular weight

562.643 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4c(c2nc(Nc1ccc(C(=O)OC(C)(C)C)cc1)nc3nccc23)cnn4C5(CN(C5)S(CC)(=O)=O)CC#N
SMILES CACTVS 3.385 CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(cc4)C(=O)OC(C)(C)C)nc5[nH]ccc35
SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(cc5)C(=O)OC(C)(C)C
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(cc4)C(=O)OC(C)(C)C)nc5[nH]ccc35
Canonical SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(cc5)C(=O)OC(C)(C)C

IUPAC InChI

InChI=1S/C27H30N8O4S/c1-5-40(37,38)34-16-27(17-34,11-12-28)35-15-19(14-30-35)22-21-10-13-29-23(21)33-25(32-22)31-20-8-6-18(7-9-20)24(36)39-26(2,3)4/h6-10,13-15H,5,11,16-17H2,1-4H3,(H2,29,31,32,33)

IUPAC InChI key

XPNMPGAYHLKXMY-UHFFFAOYSA-N
U8P

wwPDB Information

Atom count

70 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-04

Last modified at

2021-04-30

Status

Released

Obsoleted

Not Assigned