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BioLiP Library

PDB CCD ID: 19X
Number of entries in BioLiP: 2
Chemical formula: C20 H19 Cl N6 O S
InChI: InChI=1S/C20H19ClN6OS/c1-2-14-16(21)15-17(24-14)25-20(26-18(15)27-6-5-11(22)9-27)29-12-4-3-10-8-23-19(28)13(10)7-12/h3-4,7-8,11H,2,5-6,9,22H2,1H3,(H,24,25,26)/t11-/m1/s1
InChIKey: MFHNBYVWNDLIQC-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3CCC(C3)N)Sc4ccc5c(c4)C(=O)N=C5)Cl
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4ccc5c(c4)C(=O)N=C5)Cl
CACTVS 3.370CCc1[nH]c2nc(Sc3ccc4C=NC(=O)c4c3)nc(N5CC[CH](N)C5)c2c1Cl
ACDLabs 12.01O=C5N=Cc4c5cc(Sc1nc3c(c(n1)N2CCC(N)C2)c(Cl)c(n3)CC)cc4
CACTVS 3.370CCc1[nH]c2nc(Sc3ccc4C=NC(=O)c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl
Name:6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-one
ZINC: ZINC000095921199
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)(download the PDF file).
  • 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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