Chemical Components in the PDB

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5R4 : Summary

Code

5R4

One-letter code

X

Molecule name

3-[3-(acetyl{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)prop-1-yn-1-yl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[3-(acetyl{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)prop-1-yn-1-yl]benzamide
OpenEye OEToolkits 2.0.7 3-[3-[[(1~{R},2~{R},3~{S},4~{R})-4-(4-chloranylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(oxidanyl)cyclopentyl]methyl-ethanoyl-amino]prop-1-ynyl]benzamide

Formula

C24 H24 Cl N5 O4

Formal charge

0

Molecular weight

481.931 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(=O)c1cccc(c1)C#CCN(CC1CC(C(O)C1O)n1ccc2c1ncnc2Cl)C(C)=O
SMILES CACTVS 3.385 CC(=O)N(CC#Cc1cccc(c1)C(N)=O)C[CH]2C[CH]([CH](O)[CH]2O)n3ccc4c(Cl)ncnc34
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N(CC#Cc1cccc(c1)C(=O)N)CC2CC(C(C2O)O)n3ccc4c3ncnc4Cl
Canonical SMILES CACTVS 3.385 CC(=O)N(CC#Cc1cccc(c1)C(N)=O)C[C@H]2C[C@H]([C@H](O)[C@@H]2O)n3ccc4c(Cl)ncnc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N(CC#Cc1cccc(c1)C(=O)N)C[C@H]2C[C@H]([C@@H]([C@@H]2O)O)n3ccc4c3ncnc4Cl

IUPAC InChI

InChI=1S/C24H24ClN5O4/c1-14(31)29(8-3-5-15-4-2-6-16(10-15)23(26)34)12-17-11-19(21(33)20(17)32)30-9-7-18-22(25)27-13-28-24(18)30/h2,4,6-7,9-10,13,17,19-21,32-33H,8,11-12H2,1H3,(H2,26,34)/t17-,19-,20-,21+/m1/s1

IUPAC InChI key

AHVJTPYPUIHNLS-WLRLJWMZSA-N
5R4

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-23

Last modified at

2022-07-15

Status

Released

Obsoleted

Not Assigned