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BioLiP

PDB CCD ID: UMI
Number of entries in BioLiP: 1
Chemical formula: C29 H31 F3 N4 O3
InChI: InChI=1S/C29H31F3N4O3/c30-29(31,32)23-5-3-4-20(12-23)14-28(18-34-24-9-8-21(17-37)27(13-24)36(38)39)10-11-35(19-28)16-22-15-33-26-7-2-1-6-25(22)26/h1-9,12-13,15,33-34,37-39H,10-11,14,16-19H2/t28-/m0/s1
InChIKey: KGLHSGWEBHLIGL-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)(Cc4cccc(c4)C(F)(F)F)CNc5ccc(c(c5)N(O)O)CO
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CN3CC[C@](C3)(Cc4cccc(c4)C(F)(F)F)CNc5ccc(c(c5)N(O)O)CO
CACTVS 3.385OCc1ccc(NC[C@]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5cccc(c5)C(F)(F)F)cc1N(O)O
CACTVS 3.385OCc1ccc(NC[C]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5cccc(c5)C(F)(F)F)cc1N(O)O
ACDLabs 12.01FC(F)(F)c1cccc(c1)CC1(CCN(Cc2c[NH]c3ccccc23)C1)CNc1ccc(CO)c(c1)N(O)O
Name:[2-(dihydroxyamino)-4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)phenyl]methanol
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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