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BioLiP Library

PDB CCD ID: B87
Number of entries in BioLiP: 4
Chemical formula: C22 H25 N5 O S
InChI: InChI=1S/C22H25N5OS/c28-22(27-7-3-4-8-27)15-25-9-11-26(12-10-25)21-14-18(23-16-24-21)20-13-17-5-1-2-6-19(17)29-20/h1-2,5-6,13-14,16H,3-4,7-12,15H2
InChIKey: NDLZMZLRTHDNSQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02O=C(N1CCCC1)CN5CCN(c4ncnc(c3sc2ccccc2c3)c4)CC5
CACTVS 3.352O=C(CN1CCN(CC1)c2cc(ncn2)c3sc4ccccc4c3)N5CCCC5
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(s2)c3cc(ncn3)N4CCN(CC4)CC(=O)N5CCCC5
Name:4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine
ChEMBL: CHEMBL1081559
ZINC: ZINC000096315970
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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