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BioLiP

PDB CCD ID: 6HU
Number of entries in BioLiP: 1
Chemical formula: C23 H30 N4 O3
InChI: InChI=1S/C23H30N4O3/c1-16-6-4-5-7-19(16)20-13-21(22(12-17(20)2)30-11-9-24)25-23-8-10-27(26-23)14-18(15-28)29-3/h4-8,10,12-13,18,28H,9,11,14-15,24H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKey: PUPHJJGGIHFEJD-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@H](CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)c3ccccc3C)n1
OpenEye OEToolkits 2.0.4Cc1ccccc1c2cc(c(cc2C)OCCN)Nc3ccn(n3)C[C@@H](CO)OC
ACDLabs 12.01COC(CO)Cn3ccc(Nc1cc(c(cc1OCCN)C)c2c(cccc2)C)n3
CACTVS 3.385CO[CH](CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)c3ccccc3C)n1
OpenEye OEToolkits 2.0.4Cc1ccccc1c2cc(c(cc2C)OCCN)Nc3ccn(n3)CC(CO)OC
Name:(2S)-3-(3-{[4-(2-aminoethoxy)-2',6-dimethyl[1,1'-biphenyl]-3-yl]amino}-1H-pyrazol-1-yl)-2-methoxypropan-1-ol
ZINC: ZINC000584904817
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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