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BioLiP

PDB CCD ID: ZIW
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Cl N4 O3 S
InChI: InChI=1S/C18H19ClN4O3S/c19-14-2-1-11-4-15(5-12(11)3-14)21-18-20-6-13-7-23(8-17(13)22-18)27(24,25)16-9-26-10-16/h1-3,6,15-16H,4-5,7-10H2,(H,20,21,22)/t15-/m0/s1
InChIKey: MGCMXBWEEHFPAH-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2C[C@@H](Cc2c1)Nc3ncc4CN(Cc4n3)[S](=O)(=O)C5COC5
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)C[C@H](C2)Nc3ncc4c(n3)CN(C4)S(=O)(=O)C5COC5
CACTVS 3.385Clc1ccc2C[CH](Cc2c1)Nc3ncc4CN(Cc4n3)[S](=O)(=O)C5COC5
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)CC(C2)Nc3ncc4c(n3)CN(C4)S(=O)(=O)C5COC5
ACDLabs 12.01O=S(=O)(N1Cc2nc(NC3Cc4ccc(Cl)cc4C3)ncc2C1)C1COC1
Name:N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-6-(oxetane-3-sulfonyl)-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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