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BioLiP

PDB CCD ID: DF7
Number of entries in BioLiP: 2
Chemical formula: C20 H22 N4 O3
InChI: InChI=1S/C20H22N4O3/c25-13-14-5-6-16(9-20(14)24(26)27)22-17-7-8-23(12-17)11-15-10-21-19-4-2-1-3-18(15)19/h1-6,9-10,17,21-22,25H,7-8,11-13H2/t17-/m1/s1
InChIKey: LQBYYBOHEOEPPN-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)Nc4ccc(c(c4)[N+](=O)[O-])CO
CACTVS 3.385OCc1ccc(N[C@@H]2CCN(C2)Cc3c[nH]c4ccccc34)cc1[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CN3CC[C@H](C3)Nc4ccc(c(c4)[N+](=O)[O-])CO
ACDLabs 12.01[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2c[NH]c3ccccc23)C1
CACTVS 3.385OCc1ccc(N[CH]2CCN(C2)Cc3c[nH]c4ccccc34)cc1[N+]([O-])=O
Name:[4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]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)(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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