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BioLiP

PDB CCD ID: Y9I
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl N6
InChI: InChI=1S/C20H19ClN6/c1-12-7-23-20(24-8-12)27-10-15-9-22-19(26-18(15)11-27)25-17-5-13-2-3-16(21)4-14(13)6-17/h2-4,7-9,17H,5-6,10-11H2,1H3,(H,22,25,26)/t17-/m0/s1
InChIKey: UDSIBLYUVLTITO-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnc(nc1)N2Cc3cnc(nc3C2)NC4Cc5ccc(cc5C4)Cl
OpenEye OEToolkits 2.0.7Cc1cnc(nc1)N2Cc3cnc(nc3C2)N[C@@H]4Cc5ccc(cc5C4)Cl
CACTVS 3.385Cc1cnc(nc1)N2Cc3cnc(N[C@@H]4Cc5ccc(Cl)cc5C4)nc3C2
ACDLabs 12.01Clc1ccc2CC(Cc2c1)Nc1ncc2CN(Cc2n1)c1ncc(C)cn1
CACTVS 3.385Cc1cnc(nc1)N2Cc3cnc(N[CH]4Cc5ccc(Cl)cc5C4)nc3C2
Name:N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-6-(5-methylpyrimidin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
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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