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BioLiP

PDB CCD ID: 15H
Number of entries in BioLiP: 2
Chemical formula: C24 H25 N5 O2 S
InChI: InChI=1S/C24H25N5O2S/c1-16(30)17-10-14-29(15-11-17)22-23(26-13-12-25-22)31-19-8-6-18(7-9-19)27-24-28-20-4-2-3-5-21(20)32-24/h2-9,12-13,16-17,30H,10-11,14-15H2,1H3,(H,27,28)/t16-/m0/s1
InChIKey: GNWKATFENPQMIQ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](C1CCN(CC1)c2c(nccn2)Oc3ccc(cc3)Nc4nc5ccccc5s4)O
ACDLabs 12.01OC(C)C5CCN(c4nccnc4Oc1ccc(cc1)Nc2nc3ccccc3s2)CC5
CACTVS 3.370C[C@H](O)C1CCN(CC1)c2nccnc2Oc3ccc(Nc4sc5ccccc5n4)cc3
OpenEye OEToolkits 1.7.6CC(C1CCN(CC1)c2c(nccn2)Oc3ccc(cc3)Nc4nc5ccccc5s4)O
CACTVS 3.370C[CH](O)C1CCN(CC1)c2nccnc2Oc3ccc(Nc4sc5ccccc5n4)cc3
Name:(1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol
ZINC: ZINC000095561827
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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