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BioLiP

PDB CCD ID: 4S3
Number of entries in BioLiP: 4
Chemical formula: C20 H24 N6 O2 S
InChI: InChI=1S/C20H24N6O2S/c27-18-16(19-23-14-5-1-2-6-15(14)29-19)17(22-13-4-3-7-21-12-13)24-20(25-18)26-8-10-28-11-9-26/h1-2,5-6,13,21H,3-4,7-12H2,(H2,22,24,25,27)/t13-/m1/s1
InChIKey: FWVSQXVRLKRCRX-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1NC(=NC(=C1c2sc3ccccc3n2)N[C@@H]4CCCNC4)N5CCOCC5
CACTVS 3.385O=C1NC(=NC(=C1c2sc3ccccc3n2)N[CH]4CCCNC4)N5CCOCC5
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(s2)C3=C(N=C(NC3=O)N4CCOCC4)NC5CCCNC5
ACDLabs 12.01C=2(N=C(N1CCOCC1)NC(C=2c3sc4c(n3)cccc4)=O)NC5CNCCC5
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(s2)C3=C(N=C(NC3=O)N4CCOCC4)N[C@@H]5CCCNC5
Name:5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3R)-piperidin-3-ylamino]pyrimidin-4(3H)-one
ChEMBL: CHEMBL3622518
ZINC: ZINC000263620445
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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