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BioLiP

PDB CCD ID: QNE
Number of entries in BioLiP: 2
Chemical formula: C28 H35 F2 N5 O
InChI: InChI=1S/C28H35F2N5O/c1-18-12-23-21(6-7-25-24(23)14-31-33-25)27(35(18)17-28(30)8-9-28)22-5-4-19(13-26(22)36-2)32-20-15-34(16-20)11-3-10-29/h4-7,13-14,18,20,27,32H,3,8-12,15-17H2,1-2H3,(H,31,33)/t18-,27+/m1/s1
InChIKey: YZMMWVWLDOCLCK-CLYVBNDRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(NC2CN(CCCF)C2)ccc1[CH]3N(CC4(F)CC4)[CH](C)Cc5c3ccc6n[nH]cc56
OpenEye OEToolkits 2.0.7CC1Cc2c(ccc3c2c[nH]n3)C(N1CC4(CC4)F)c5ccc(cc5OC)NC6CN(C6)CCCF
OpenEye OEToolkits 2.0.7C[C@@H]1Cc2c(ccc3c2c[nH]n3)[C@H](N1CC4(CC4)F)c5ccc(cc5OC)NC6CN(C6)CCCF
CACTVS 3.385COc1cc(NC2CN(CCCF)C2)ccc1[C@H]3N(CC4(F)CC4)[C@H](C)Cc5c3ccc6n[nH]cc56
Name:~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine
ChEMBL: CHEMBL4742862
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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