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BioLiP

PDB CCD ID: 59R
Number of entries in BioLiP: 2
Chemical formula: C20 H27 F N4 O
InChI: InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m1/s1
InChIKey: LRTPFJLYXDIXQR-APWZRJJASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)ccc3
CACTVS 3.370Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc3cccc(F)c3)n1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)CCNCCO[C@H]2CNC[C@H]2Cc3cccc(n3)N
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)CCNCCOC2CNCC2Cc3cccc(n3)N
CACTVS 3.370Nc1cccc(C[CH]2CNC[CH]2OCCNCCc3cccc(F)c3)n1
Name:6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
ChEMBL: CHEMBL1230380
ZINC: ZINC000058661026
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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