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BioLiP

PDB CCD ID: A6T
Number of entries in BioLiP: 2
Chemical formula: C33 H32 Cl3 F2 N3 O2
InChI: InChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/m0/s1
InChIKey: SXZFQYPWEANJGQ-DWACAAAGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O)C3=C(C[C@H]4CNC[C@@H]3N4)c5ccc(cc5)CCCOc6c(ccc(c6Cl)F)F
CACTVS 3.341Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([CH]4CNC[CH](C3)N4)C(=O)N(Cc5cccc(Cl)c5Cl)C6CC6)c1Cl
ACDLabs 10.04Clc1cccc(c1Cl)CN(C(=O)C4=C(c2ccc(cc2)CCCOc3c(F)ccc(F)c3Cl)CC5NC4CNC5)C6CC6
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O)C3=C(CC4CNCC3N4)c5ccc(cc5)CCCOc6c(ccc(c6Cl)F)F
CACTVS 3.341Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([C@@H]4CNC[C@H](C3)N4)C(=O)N(Cc5cccc(Cl)c5Cl)C6CC6)c1Cl
Name:(1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
ChEMBL: CHEMBL500811
ZINC: ZINC000039260570
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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