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BioLiP

PDB CCD ID: 58P
Number of entries in BioLiP: 1
Chemical formula: C26 H27 F3 N6 O2 S
InChI: InChI=1S/C26H27F3N6O2S/c27-26(28,29)10-21-9-22-24(31-15-32-25(22)38-21)33-18-3-5-34(6-4-18)12-16-1-2-23-17(7-16)8-19(11-30)35(23)13-20(37)14-36/h1-2,7-9,15,18,20,36-37H,3-6,10,12-14H2,(H,31,32,33)/t20-/m0/s1
InChIKey: KCTFIWDZXROTJT-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH](O)Cn1c(cc2cc(CN3CC[CH](CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N
CACTVS 3.385OC[C@@H](O)Cn1c(cc2cc(CN3CC[C@@H](CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N
OpenEye OEToolkits 1.9.2c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2C[C@@H](CO)O)C#N
OpenEye OEToolkits 1.9.2c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(CO)O)C#N
ACDLabs 12.01c45c(c(NC1CCN(CC1)Cc2cc3c(cc2)n(c(c3)C#N)CC(O)CO)ncn4)cc(CC(F)(F)F)s5
Name:1-[(2S)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1 H-indole-2-carbonitrile;
MI-352
ChEMBL: CHEMBL3780221
ZINC: ZINC000221789230
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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