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BioLiP Library

PDB CCD ID: D1E
Number of entries in BioLiP: 2
Chemical formula: C26 H28 F2 N4 O2
InChI: InChI=1S/C26H28F2N4O2/c1-5-26(15-8-6-7-14(9-15)20-17(27)12-29-13-19(20)34-4)16-11-30-32-24(16)31-22-21(26)18(33)10-25(2,3)23(22)28/h6-9,11-13,18,23,33H,5,10H2,1-4H3,(H2,30,31,32)/t18-,23+,26+/m1/s1
InChIKey: GJDJJBSZMSTRQF-LZECLLPCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1(c2c[nH]nc2NC3=C1C(CC(C3F)(C)C)O)c4cccc(c4)c5c(cncc5F)OC
ACDLabs 12.01Fc1cncc(OC)c1c1cccc(c1)C1(CC)c2c[NH]nc2NC=2C(F)C(C)(C)CC(O)C=21
OpenEye OEToolkits 2.0.7CCC1(c2c[nH]nc2NC3=C1[C@@H](CC([C@H]3F)(C)C)O)c4cccc(c4)c5c(cncc5F)OC
CACTVS 3.385CC[C]1(c2cccc(c2)c3c(F)cncc3OC)c4c[nH]nc4NC5=C1[CH](O)CC(C)(C)[CH]5F
CACTVS 3.385CC[C@]1(c2cccc(c2)c3c(F)cncc3OC)c4c[nH]nc4NC5=C1[C@H](O)CC(C)(C)[C@H]5F
Name:(4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol
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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