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BioLiP

PDB CCD ID: LKF
Number of entries in BioLiP: 2
Chemical formula: C18 H24 N6 O2
InChI: InChI=1S/C18H24N6O2/c1-13(25-3)11-23-12-15(10-20-23)16-14(2)21-18-17(19-4-5-24(16)18)22-6-8-26-9-7-22/h4-5,10,12-13H,6-9,11H2,1-3H3/t13-/m0/s1
InChIKey: DPAWKOUFAHFNNS-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(n2ccnc(c2n1)N3CCOCC3)c4cnn(c4)CC(C)OC
OpenEye OEToolkits 1.9.2Cc1c(n2ccnc(c2n1)N3CCOCC3)c4cnn(c4)C[C@H](C)OC
CACTVS 3.385CO[CH](C)Cn1cc(cn1)c2n3ccnc(N4CCOCC4)c3nc2C
CACTVS 3.385CO[C@@H](C)Cn1cc(cn1)c2n3ccnc(N4CCOCC4)c3nc2C
ACDLabs 12.01n2ccn4c(c1cn(nc1)CC(OC)C)c(nc4c2N3CCOCC3)C
Name:4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine
ChEMBL: CHEMBL3262043
ZINC: ZINC000098209116
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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