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BioLiP

PDB CCD ID: A1AUF
Number of entries in BioLiP: 16
Chemical formula: C23 H25 Cl N4 O3
InChI: InChI=1S/C23H25ClN4O3/c1-15(26-18-3-5-21-17(11-18)10-16(14-29)13-25-21)23(30)27-19-2-4-20(24)22(12-19)28-6-8-31-9-7-28/h2-5,10-13,15,26,29H,6-9,14H2,1H3,(H,27,30)/t15-/m0/s1
InChIKey: VDBAUTDBXIRAKX-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OCc1cc2cc(ccc2nc1)NC(C)C(=O)Nc1cc(c(Cl)cc1)N1CCOCC1
OpenEye OEToolkits 2.0.7CC(C(=O)Nc1ccc(c(c1)N2CCOCC2)Cl)Nc3ccc4c(c3)cc(cn4)CO
CACTVS 3.385C[CH](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N4CCOCC4
CACTVS 3.385C[C@H](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N4CCOCC4
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)Nc1ccc(c(c1)N2CCOCC2)Cl)Nc3ccc4c(c3)cc(cn4)CO
Name:N-[4-chloro-3-(morpholin-4-yl)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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