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BioLiP

PDB CCD ID: 9K1
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N5 O
InChI: InChI=1S/C21H21N5O/c1-15-4-6-17(7-5-15)19-13-24-21-20(23-9-10-26(19)21)25-18(14-27)11-16-3-2-8-22-12-16/h2-10,12-13,18,27H,11,14H2,1H3,(H,23,25)/t18-/m0/s1
InChIKey: ALAPXRDQVUXCMS-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2cnc3n2ccnc3N[C@H](CO)Cc4cccnc4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)c2cnc3n2ccnc3N[C@@H](Cc4cccnc4)CO
ACDLabs 12.01c31n(ccnc1NC(Cc2cccnc2)CO)c(cn3)c4ccc(C)cc4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)c2cnc3n2ccnc3NC(Cc4cccnc4)CO
CACTVS 3.385Cc1ccc(cc1)c2cnc3n2ccnc3N[CH](CO)Cc4cccnc4
Name:(2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol
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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