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BioLiP

PDB CCD ID: YAB
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Cl N4 O
InChI: InChI=1S/C18H19ClN4O/c1-12-9-17(20-10-15-3-2-8-24-15)23-18(22-12)16(11-21-23)13-4-6-14(19)7-5-13/h4-7,9,11,15,20H,2-3,8,10H2,1H3
InChIKey: OTWBEJZSLGHWCR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)c1cnn2c(NCC3CCCO3)cc(C)nc21
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)Cl)NCC4CCCO4
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)Cl)NC[C@@H]4CCCO4
CACTVS 3.385Cc1cc(NC[C@@H]2CCCO2)n3ncc(c4ccc(Cl)cc4)c3n1
CACTVS 3.385Cc1cc(NC[CH]2CCCO2)n3ncc(c4ccc(Cl)cc4)c3n1
Name:(8R)-3-(4-chlorophenyl)-5-methyl-N-{[(2S)-oxolan-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-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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