SEQ2FUN

BioLiP

PDB CCD ID: RNR
Number of entries in BioLiP: 0
Chemical formula: C27 H31 F2 N5 O2
InChI: InChI=1S/C27H31F2N5O2/c28-20-5-9-33(16-20)11-7-26(35)30-22-3-1-18-13-19-2-4-23(15-25(19)32-24(18)14-22)31-27(36)8-12-34-10-6-21(29)17-34/h1-4,13-15,20-21H,5-12,16-17H2,(H,30,35)(H,31,36)/t20-,21-/m1/s1
InChIKey: LWWRDCOEZPEHNJ-NHCUHLMSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370F[CH]1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CC[CH](F)C5)cc4nc3c2)C1
OpenEye OEToolkits 1.7.0c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CC[N@@]4CC[C@H](C4)F)NC(=O)CC[N@@]5CC[C@H](C5)F
OpenEye OEToolkits 1.7.0c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCC(C4)F)NC(=O)CCN5CCC(C5)F
CACTVS 3.370F[C@@H]1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CC[C@@H](F)C5)cc4nc3c2)C1
ACDLabs 12.01O=C(Nc4cc3nc2cc(NC(=O)CCN1CCC(F)C1)ccc2cc3cc4)CCN5CCC(F)C5
Name:3,6-bis(3-(3'-(R)-fluoropyrrolindino)propionamido)acridine;
N,N'-acridine-3,6-diylbis{3-[(3R)-3-fluoropyrrolidin-1-yl]propanamide}
ZINC: ZINC000058638472
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).