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BioLiP Library

PDB CCD ID: 8C1
Number of entries in BioLiP: 4
Chemical formula: C18 H23 N3 O3
InChI: InChI=1S/C18H23N3O3/c1-11(2)23-17-9-13-15(8-14(17)18(19)22)21-7-5-16(13)24-12-4-3-6-20-10-12/h5,7-9,11-12,20H,3-4,6,10H2,1-2H3,(H2,19,22)/t12-/m1/s1
InChIKey: WFDCRJQKOODGGI-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)Oc1cc2c(O[CH]3CCCNC3)ccnc2cc1C(N)=O
CACTVS 3.385CC(C)Oc1cc2c(O[C@@H]3CCCNC3)ccnc2cc1C(N)=O
OpenEye OEToolkits 2.0.6CC(C)Oc1cc2c(ccnc2cc1C(=O)N)O[C@@H]3CCCNC3
OpenEye OEToolkits 2.0.6CC(C)Oc1cc2c(ccnc2cc1C(=O)N)OC3CCCNC3
ACDLabs 12.01c21cc(OC(C)C)c(cc1nccc2OC3CCCNC3)C(N)=O
Name:4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide
ChEMBL: CHEMBL4061493
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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