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BioLiP

PDB CCD ID: 9JY
Number of entries in BioLiP: 1
Chemical formula: C23 H31 N5 O3 S
InChI: InChI=1S/C23H31N5O3S/c1-3-32(30,31)27-11-4-5-18(15-27)13-20(16-29)26-22-23-25-14-21(28(23)12-10-24-22)19-8-6-17(2)7-9-19/h6-10,12,14,18,20,29H,3-5,11,13,15-16H2,1-2H3,(H,24,26)/t18-,20-/m0/s1
InChIKey: LSSLQEALPIQUKR-ICSRJNTNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCS(=O)(=O)N1CCCC(C1)CC(CO)Nc2c3ncc(n3ccn2)c4ccc(cc4)C
OpenEye OEToolkits 2.0.6CCS(=O)(=O)N1CCC[C@H](C1)C[C@@H](CO)Nc2c3ncc(n3ccn2)c4ccc(cc4)C
CACTVS 3.385CC[S](=O)(=O)N1CCC[CH](C[CH](CO)Nc2nccn3c(cnc23)c4ccc(C)cc4)C1
CACTVS 3.385CC[S](=O)(=O)N1CCC[C@@H](C[C@@H](CO)Nc2nccn3c(cnc23)c4ccc(C)cc4)C1
ACDLabs 12.01C(S(=O)(=O)N1CCCC(C1)CC(Nc2c4n(ccn2)c(c3ccc(cc3)C)cn4)CO)C
Name:(2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}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).
  • 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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