1XB

2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide

Created: 2013-07-24
Last modified:  2013-08-07

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count1
Bond Count48
Aromatic Bond Count16
2D diagram of 1XB

Chemical Component Summary

Name2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide
Systematic Name (OpenEye OEToolkits)n/a
FormulaC20 H18 Cl N3 O2 S
Molecular Weight399.894
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc4ccc(C2=NC(c1onc(c1c3sc(c(c23)C)C)C)CC(=O)N)cc4
SMILESCACTVS3.385Cc1sc2c3c(C)noc3[CH](CC(N)=O)N=C(c4ccc(Cl)cc4)c2c1C
SMILESOpenEye OEToolkits1.7.6Cc1c(sc-2c1C(=NC(c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C
Canonical SMILESCACTVS3.385 Cc1sc2c3c(C)noc3[C@H](CC(N)=O)N=C(c4ccc(Cl)cc4)c2c1C
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(sc-2c1C(=N[C@H](c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C
InChIInChI1.03 InChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1
InChIKeyInChI1.03 DRSQZZRFHBWKKZ-AWEZNQCLSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2431090
PubChem 57345400
ChEMBL CHEMBL2431090