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BioLiP Library

PDB CCD ID: 4TO
Number of entries in BioLiP: 1
Chemical formula: C26 H20 F3 N5 O2
InChI: InChI=1S/C26H20F3N5O2/c27-26(28,29)18-5-1-3-16(11-18)21-7-8-22-24(32-21)34(20-9-10-33(22)14-20)25(35)31-19-6-2-4-17(12-19)23-13-30-15-36-23/h1-8,11-13,15,20H,9-10,14H2,(H,31,35)/t20-/m0/s1
InChIKey: DNDUUAHYXRIMOM-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cccc(c1)c2ccc3[N@@]4CC[C@@H](C4)N(C(=O)Nc5cccc(c5)c6ocnc6)c3n2
CACTVS 3.385FC(F)(F)c1cccc(c1)c2ccc3[N]4CC[CH](C4)N(C(=O)Nc5cccc(c5)c6ocnc6)c3n2
OpenEye OEToolkits 1.9.2c1cc(cc(c1)C(F)(F)F)c2ccc3c(n2)N([C@H]4CC[N@@]3C4)C(=O)Nc5cccc(c5)c6cnco6
OpenEye OEToolkits 1.9.2c1cc(cc(c1)C(F)(F)F)c2ccc3c(n2)N(C4CCN3C4)C(=O)Nc5cccc(c5)c6cnco6
ACDLabs 12.01FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C4CN3CC4)C(=O)Nc5cc(ccc5)c6ocnc6
Name:(4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
ZINC: ZINC000220325342
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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