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BioLiP

PDB CCD ID: ULY
Number of entries in BioLiP: 2
Chemical formula: C28 H26 F3 N7 O3
InChI: InChI=1S/C28H26F3N7O3/c1-41-20-12-15(27(40)35-21-13-17(8-9-33-21)28(29,30)31)3-6-19(20)23-24-25(32)34-10-11-37(24)26(36-23)16-2-4-18-5-7-22(39)38(18)14-16/h3,6,8-13,16,18H,2,4-5,7,14H2,1H3,(H2,32,34)(H,33,35,40)/t16-,18+/m1/s1
InChIKey: OMIQRSKHABIPRH-AEFFLSMTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(ccc1c2c3c(nccn3c(n2)C4CCC5CCC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F
ACDLabs 12.01n1ccn2c(c1N)c(nc2C3CN4C(CC3)CCC4=O)c5ccc(cc5OC)C(Nc6nccc(c6)C(F)(F)F)=O
OpenEye OEToolkits 2.0.7COc1cc(ccc1c2c3c(nccn3c(n2)[C@@H]4CC[C@H]5CCC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F
CACTVS 3.385COc1cc(ccc1c2nc([CH]3CC[CH]4CCC(=O)N4C3)n5ccnc(N)c25)C(=O)Nc6cc(ccn6)C(F)(F)F
CACTVS 3.385COc1cc(ccc1c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n5ccnc(N)c25)C(=O)Nc6cc(ccn6)C(F)(F)F
Name:4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
ChEMBL: CHEMBL4114929
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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