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BioLiP

PDB CCD ID: 630
Number of entries in BioLiP: 1
Chemical formula: C19 H24 Cl N7 O3
InChI: InChI=1S/C19H24ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h5-6,8,11,14H,4,7,9-10H2,1-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1
InChIKey: LYWNQEMCSWYHEM-RISCZKNCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc4[nH]cc(Cl)c24)[C@H](C1)OC
CACTVS 3.385CCC(=O)N1C[CH](COc2nc(Nc3cnn(C)c3)nc4[nH]cc(Cl)c24)[CH](C1)OC
OpenEye OEToolkits 2.0.4CCC(=O)N1CC(C(C1)OC)COc2c3c(c[nH]c3nc(n2)Nc4cnn(c4)C)Cl
ACDLabs 12.01N(c1cn(nc1)C)c3nc(OCC2C(CN(C(CC)=O)C2)OC)c4c(n3)ncc4Cl
OpenEye OEToolkits 2.0.4CCC(=O)N1C[C@@H]([C@H](C1)OC)COc2c3c(c[nH]c3nc(n2)Nc4cnn(c4)C)Cl
Name:1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one;
Bound form of PF-06459988;
1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one
ZINC: ZINC000263620727
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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