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BioLiP

PDB CCD ID: U4U
Number of entries in BioLiP: 3
Chemical formula: C23 H22 Cl F N2 O3
InChI: InChI=1S/C23H22ClFN2O3/c1-3-14-10-15-11-26-8-9-27(19(29)4-2)12-16(26)13-30-23(15)22(25)20(14)21-17(24)6-5-7-18(21)28/h1,5-7,10,16,28H,4,8-9,11-13H2,2H3/t16-/m1/s1
InChIKey: OMTNYVPXTAMVCY-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2Cc3cc(c(c(c3OC[C@H]2C1)F)c4c(cccc4Cl)O)C#C
CACTVS 3.385CCC(=O)N1CCN2Cc3cc(C#C)c(c(F)c3OC[C@H]2C1)c4c(O)cccc4Cl
ACDLabs 12.01Oc1cccc(Cl)c1c1c(C#C)cc2CN3CCN(CC3COc2c1F)C(=O)CC
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2Cc3cc(c(c(c3OCC2C1)F)c4c(cccc4Cl)O)C#C
CACTVS 3.385CCC(=O)N1CCN2Cc3cc(C#C)c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl
Name:1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one
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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