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BioLiP

PDB CCD ID: VP4
Number of entries in BioLiP: 18
Chemical formula: C21 H23 Cl N4 O2
InChI: InChI=1S/C21H23ClN4O2/c1-13(21(28)25-17-4-6-18(22)20(10-17)26(2)3)24-16-5-7-19-15(9-16)8-14(12-27)11-23-19/h4-11,13,24,27H,12H2,1-3H3,(H,25,28)/t13-/m0/s1
InChIKey: DPOWTSNHUDZSRA-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(=O)Nc1ccc(c(c1)N(C)C)Cl)Nc2ccc3c(c2)cc(cn3)CO
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)Nc1ccc(c(c1)N(C)C)Cl)Nc2ccc3c(c2)cc(cn3)CO
CACTVS 3.385C[CH](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N(C)C
ACDLabs 12.01CN(c1cc(ccc1Cl)NC(=O)C(C)Nc2ccc3c(c2)cc(cn3)CO)C
CACTVS 3.385C[C@H](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N(C)C
Name:N-[4-chloro-3-(dimethylamino)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide
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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