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BioLiP Library

PDB CCD ID: 6VM
Number of entries in BioLiP: 2
Chemical formula: C24 H31 N3 O
InChI: InChI=1S/C24H31N3O/c1-22(2,3)12-17-20-21(27-26-17)25-16-13-23(4,5)14-18(28)19(16)24(20,6)15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3,(H2,25,26,27)/t24-/m1/s1
InChIKey: YZRXTIGAQRIAEX-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5C[C@@]1(c2c([nH]nc2NC3=C1C(=O)CC(C3)(C)C)CC(C)(C)C)c4ccccc4
CACTVS 3.385CC(C)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C@@](C)(c4ccccc4)c12
OpenEye OEToolkits 2.0.5CC1(CC2=C(C(=O)C1)C(c3c([nH]nc3N2)CC(C)(C)C)(C)c4ccccc4)C
CACTVS 3.385CC(C)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C](C)(c4ccccc4)c12
Name:(4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
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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