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BioLiP

PDB CCD ID: 6M3
Number of entries in BioLiP: 1
Chemical formula: C21 H18 Cl N3 O
InChI: InChI=1S/C21H18ClN3O/c22-19-6-2-1-5-16(19)18-10-14(11-23)8-9-17(18)21-20(26)7-3-4-15-12-24-13-25(15)21/h1-2,5-6,8-10,12-13,20-21,26H,3-4,7H2/t20-,21-/m0/s1
InChIKey: FKEZMHCTDJKGQH-SFTDATJTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H]1CCCc2cncn2[C@H]1c3ccc(cc3c4ccccc4Cl)C#N
OpenEye OEToolkits 2.0.4c1ccc(c(c1)c2cc(ccc2C3C(CCCc4n3cnc4)O)C#N)Cl
OpenEye OEToolkits 2.0.4c1ccc(c(c1)c2cc(ccc2[C@H]3[C@H](CCCc4n3cnc4)O)C#N)Cl
ACDLabs 12.01c21cncn1C(C(CCC2)O)c3c(cc(C#N)cc3)c4c(Cl)cccc4
CACTVS 3.385O[CH]1CCCc2cncn2[CH]1c3ccc(cc3c4ccccc4Cl)C#N
Name:2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile
ZINC: ZINC000584904697
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).
  • 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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