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BioLiP

PDB CCD ID: 88J
Number of entries in BioLiP: 2
Chemical formula: C27 H24 Cl N5 O
InChI: InChI=1S/C27H24ClN5O/c1-32(2)26-24(18-7-5-4-6-8-18)25(28)21-15-20(9-10-22(21)31-26)27(34,19-11-13-29-14-12-19)23-16-30-17-33(23)3/h4-17,34H,1-3H3/t27-/m1/s1
InChIKey: SEJAMGYPDDPTHR-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cncc1C(c2ccncc2)(c3ccc4c(c3)c(c(c(n4)N(C)C)c5ccccc5)Cl)O
CACTVS 3.385CN(C)c1nc2ccc(cc2c(Cl)c1c3ccccc3)[C](O)(c4ccncc4)c5cncn5C
ACDLabs 12.01c1ccc(cc1)c3c(N(C)C)nc2ccc(cc2c3Cl)C(c4ccncc4)(c5cncn5C)O
CACTVS 3.385CN(C)c1nc2ccc(cc2c(Cl)c1c3ccccc3)[C@](O)(c4ccncc4)c5cncn5C
OpenEye OEToolkits 2.0.6Cn1cncc1[C@@](c2ccncc2)(c3ccc4c(c3)c(c(c(n4)N(C)C)c5ccccc5)Cl)O
Name:(S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol
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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