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BioLiP Library

PDB CCD ID: PFH
Number of entries in BioLiP: 1
Chemical formula: C24 H23 N3 O3
InChI: InChI=1S/C24H23N3O3/c1-28-22-12-20-21(13-23(22)29-2)25-15-26-24(20)27-10-9-19(14-27)30-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,15,19H,9-10,14H2,1-2H3/t19-/m1/s1
InChIKey: UPTQSRGSSJRBKJ-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc2ncnc(N3CC[C@H](C3)Oc4ccc5ccccc5c4)c2cc1OC
CACTVS 3.341COc1cc2ncnc(N3CC[CH](C3)Oc4ccc5ccccc5c4)c2cc1OC
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)ncnc2[N@]3CC[C@H](C3)Oc4ccc5ccccc5c4
ACDLabs 10.04n1cnc(c2cc(OC)c(OC)cc12)N5CCC(Oc4cc3ccccc3cc4)C5
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)ncnc2N3CCC(C3)Oc4ccc5ccccc5c4
Name:6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE
ChEMBL: CHEMBL410834
DrugBank: DB08389
ZINC: ZINC000014956477
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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