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BioLiP

PDB CCD ID: B9Y
Number of entries in BioLiP: 2
Chemical formula: C30 H41 F4 N5 O3 S
InChI: InChI=1S/C30H41F4N5O3S/c31-22-6-11-36(12-7-22)14-15-43-27-16-21(4-5-25(27)30(32,33)34)29-24-19-38(28(42)20-40)13-8-26(24)39(35-29)18-23(41)17-37-9-2-1-3-10-37/h4-5,16,22-23,40-41H,1-3,6-15,17-20H2/t23-/m0/s1
InChIKey: QFMAXTIVGRIBEI-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCC(=O)N1CCc2n(C[C@@H](O)CN3CCCCC3)nc(c4ccc(c(SCCN5CCC(F)CC5)c4)C(F)(F)F)c2C1
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2c3c(n(n2)C[C@H](CN4CCCCC4)O)CCN(C3)C(=O)CO)SCCN5CCC(CC5)F)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2c3c(n(n2)CC(CN4CCCCC4)O)CCN(C3)C(=O)CO)SCCN5CCC(CC5)F)C(F)(F)F
CACTVS 3.385OCC(=O)N1CCc2n(C[CH](O)CN3CCCCC3)nc(c4ccc(c(SCCN5CCC(F)CC5)c4)C(F)(F)F)c2C1
ACDLabs 12.01C(CN1CCC(CC1)F)Sc5cc(c2nn(c3c2CN(CC3)C(CO)=O)CC(O)CN4CCCCC4)ccc5C(F)(F)F
Name:1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one
ChEMBL: CHEMBL1089616
ZINC: ZINC000049793507
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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