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BioLiP

PDB CCD ID: 7Z1
Number of entries in BioLiP: 1
Chemical formula: C29 H29 F N4 O2
InChI: InChI=1S/C29H29FN4O2/c1-2-36-22-11-13-25(30)24(18-22)27(33-21-10-12-23-20(17-21)14-15-32-28(23)31)29(35)34-16-6-9-26(34)19-7-4-3-5-8-19/h3-5,7-8,10-15,17-18,26-27,33H,2,6,9,16H2,1H3,(H2,31,32)/t26-,27-/m1/s1
InChIKey: KYHMCMPFXIGNJI-KAYWLYCHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ccc(F)c(c1)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[C@@H]4c5ccccc5
OpenEye OEToolkits 2.0.6CCOc1ccc(c(c1)C(C(=O)N2CCCC2c3ccccc3)Nc4ccc5c(c4)ccnc5N)F
CACTVS 3.385CCOc1ccc(F)c(c1)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[CH]4c5ccccc5
OpenEye OEToolkits 2.0.6CCOc1ccc(c(c1)[C@H](C(=O)N2CCC[C@@H]2c3ccccc3)Nc4ccc5c(c4)ccnc5N)F
Name:(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone;
2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
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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