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BioLiP

PDB CCD ID: OQ4
Number of entries in BioLiP: 4
Chemical formula: C32 H47 F N6 O4 S
InChI: InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3/t24-,26-
InChIKey: FRVSRBKUQZKTOW-YOCNBXQISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C[CH]5CC[CH](CC5)N[S](=O)(=O)CC)C3
CACTVS 3.385CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C[C@H]5CC[C@@H](CC5)N[S](=O)(=O)CC)C3
OpenEye OEToolkits 2.0.7CCN(C(C)C)C(=O)c1cc(ccc1Oc2cncnc2N3CC4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)CC)F
ACDLabs 12.01CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC2)CC2CCC(NS(=O)(=O)CC)CC2)C1
Name:2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide
ChEMBL: CHEMBL4650827
DrugBank: DB18515
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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