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BioLiP

PDB CCD ID: XZ0
Number of entries in BioLiP: 4
Chemical formula: C22 H27 Cl2 N3 O
InChI: InChI=1S/C22H27Cl2N3O/c1-16-14-27(21(15-28-16)12-17-2-4-18(23)5-3-17)20-7-10-26(11-8-20)22-13-19(24)6-9-25-22/h2-6,9,13,16,20-21H,7-8,10-12,14-15H2,1H3/t16-,21-/m0/s1
InChIKey: GQUVGWGVUVRLTF-KKSFZXQISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CN(C(CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4cc(ccn4)Cl
OpenEye OEToolkits 2.0.7C[C@H]1CN([C@H](CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4cc(ccn4)Cl
CACTVS 3.385C[CH]1CN(C2CCN(CC2)c3cc(Cl)ccn3)[CH](CO1)Cc4ccc(Cl)cc4
CACTVS 3.385C[C@H]1CN(C2CCN(CC2)c3cc(Cl)ccn3)[C@H](CO1)Cc4ccc(Cl)cc4
Name:(2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine
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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