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BioLiP

PDB CCD ID: 1XQ
Number of entries in BioLiP: 2
Chemical formula: C27 H29 F N4 O4 S
InChI: InChI=1S/C27H29FN4O4S/c28-20-5-3-18(4-6-20)26(34)19-7-10-31(11-8-19)16-25(33)32(14-21-2-1-13-37-21)15-24-29-23-9-12-36-17-22(23)27(35)30-24/h1-6,13,19H,7-12,14-17H2,(H,29,30,35)
InChIKey: SUKHPNUTRMBUST-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(COCC4)C(=O)N3)Cc5sccc5
ACDLabs 12.01Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(C(=O)N3)COCC4)Cc5sccc5
OpenEye OEToolkits 1.7.6c1cc(sc1)CN(CC2=NC3=C(COCC3)C(=O)N2)C(=O)CN4CCC(CC4)C(=O)c5ccc(cc5)F
Name:2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
ChEMBL: CHEMBL2419698
ZINC: ZINC000096283570
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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