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BioLiP

PDB CCD ID: ULV
Number of entries in BioLiP: 1
Chemical formula: C26 H22 F3 N7 O3
InChI: InChI=1S/C26H22F3N7O3/c27-26(28,29)17-7-8-31-19(11-17)33-24(37)15-3-1-14(2-4-15)20-21-22(30)32-9-10-35(21)23(34-20)16-5-6-18-13-39-25(38)36(18)12-16/h1-4,7-11,16,18H,5-6,12-13H2,(H2,30,32)(H,31,33,37)/t16-,18+/m1/s1
InChIKey: CDISOBGWDHAHGF-AEFFLSMTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nccn2c(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C(F)(F)F)c12)[CH]5CC[CH]6COC(=O)N6C5
CACTVS 3.385Nc1nccn2c(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C(F)(F)F)c12)[C@@H]5CC[C@H]6COC(=O)N6C5
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c3c(nccn3c(n2)[C@@H]4CC[C@H]5COC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F
ACDLabs 12.01n1c(c2c(nc(n2cc1)C3CCC4N(C3)C(OC4)=O)c6ccc(C(=O)Nc5nccc(C(F)(F)F)c5)cc6)N
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c3c(nccn3c(n2)C4CCC5COC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F
Name:4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
ChEMBL: CHEMBL4749037
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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