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4TO

Summary
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
Formula:C26 H20 F3 N5 O2
Formal charge:0
Formula weight:491.465 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C4CN3CC4)C(=O)Nc5cc(ccc5)c6ocnc6
InChIInChI1.03InChI=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
InChIKeyInChI1.03DNDUUAHYXRIMOM-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1cccc(c1)c2ccc3[N@@]4CC[C@@H](C4)N(C(=O)Nc5cccc(c5)c6ocnc6)c3n2
SMILESCACTVS3.385FC(F)(F)c1cccc(c1)c2ccc3[N]4CC[CH](C4)N(C(=O)Nc5cccc(c5)c6ocnc6)c3n2
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(cc(c1)C(F)(F)F)c2ccc3c(n2)N([C@H]4CC[N@@]3C4)C(=O)Nc5cccc(c5)c6cnco6
SMILESOpenEye OEToolkits1.9.2c1cc(cc(c1)C(F)(F)F)c2ccc3c(n2)N(C4CCN3C4)C(=O)Nc5cccc(c5)c6cnco6

223166

PDB entries from 2024-07-31

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