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BioLiP Library

PDB CCD ID: XJH
Number of entries in BioLiP: 2
Chemical formula: C22 H23 N3 O2
InChI: InChI=1S/C22H23N3O2/c23-22-11-4-6-17(25-22)12-16-14-24-15-21(16)27-20-10-5-9-19(13-20)26-18-7-2-1-3-8-18/h1-11,13,16,21,24H,12,14-15H2,(H2,23,25)/t16-,21+/m1/s1
InChIKey: MKBQBMWQPUXDQQ-IERDGZPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1cccc(C[CH]2CNC[CH]2Oc3cccc(Oc4ccccc4)c3)n1
CACTVS 3.370Nc1cccc(C[C@@H]2CNC[C@@H]2Oc3cccc(Oc4ccccc4)c3)n1
OpenEye OEToolkits 1.7.0c1ccc(cc1)Oc2cccc(c2)O[C@H]3CNC[C@H]3Cc4cccc(n4)N
OpenEye OEToolkits 1.7.0c1ccc(cc1)Oc2cccc(c2)OC3CNCC3Cc4cccc(n4)N
ACDLabs 12.01O(c2cc(Oc1ccccc1)ccc2)C3C(CNC3)Cc4nc(N)ccc4
Name:6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
ChEMBL: CHEMBL1222608
ZINC: ZINC000058591223
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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