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BioLiP

PDB CCD ID: ZNM
Number of entries in BioLiP: 2
Chemical formula: C27 H31 F5 N4 O
InChI: InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1
InChIKey: GQCXHIKRWBIQMD-AKJBCIBTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(CO)(F)F)c4c(cc(cc4F)NC5CN(C5)CCCF)F
ACDLabs 12.01FCCCN1CC(C1)Nc1cc(F)c(c(F)c1)C1c2[NH]c3ccccc3c2CC(C)N1CC(F)(F)CO
OpenEye OEToolkits 2.0.7CC1Cc2c3ccccc3[nH]c2C(N1CC(CO)(F)F)c4c(cc(cc4F)NC5CN(C5)CCCF)F
CACTVS 3.385C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F
CACTVS 3.385C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F
Name:3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
ChEMBL: CHEMBL4650316
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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