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BioLiP

PDB CCD ID: Y2U
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl N4 O2
InChI: InChI=1S/C18H17ClN4O2/c19-12-2-1-10-4-13(5-11(10)3-12)21-18-20-6-15-16(22-18)7-23(17(15)24)14-8-25-9-14/h1-3,6,13-14H,4-5,7-9H2,(H,20,21,22)/t13-/m0/s1
InChIKey: IRYDHCPYJSJTMH-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc2CC(Cc2c1)Nc1nc2CN(C3COC3)C(=O)c2cn1
CACTVS 3.385Clc1ccc2C[CH](Cc2c1)Nc3ncc4C(=O)N(Cc4n3)C5COC5
CACTVS 3.385Clc1ccc2C[C@H](Cc2c1)Nc3ncc4C(=O)N(Cc4n3)C5COC5
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)CC(C2)Nc3ncc4c(n3)CN(C4=O)C5COC5
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)C[C@@H](C2)Nc3ncc4c(n3)CN(C4=O)C5COC5
Name:2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}-6-(oxetan-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
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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