SEQ2FUN

BioLiP

PDB CCD ID: UU6
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N6 O
InChI: InChI=1S/C24H26N6O/c1-22(2,31)18-5-8-29(12-18)20-10-21(27-15-26-20)30-19-9-17(4-3-16(19)11-28-30)24(14-25)13-23(24)6-7-23/h3-4,9-11,15,18,31H,5-8,12-13H2,1-2H3/t18-,24-/m1/s1
InChIKey: JCQABEJXHUSDMF-HOYKHHGWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)([C@@H]1CCN(C1)c2cc(ncn2)n3c4cc(ccc4cn3)[C@@]5(CC56CC6)C#N)O
ACDLabs 12.01CC(C)(O)C1CCN(C1)c1cc(ncn1)n1ncc2ccc(cc21)C1(C#N)CC21CC2
OpenEye OEToolkits 2.0.7CC(C)(C1CCN(C1)c2cc(ncn2)n3c4cc(ccc4cn3)C5(CC56CC6)C#N)O
CACTVS 3.385CC(C)(O)[CH]1CCN(C1)c2cc(ncn2)n3ncc4ccc(cc34)[C]5(CC56CC6)C#N
CACTVS 3.385CC(C)(O)[C@@H]1CCN(C1)c2cc(ncn2)n3ncc4ccc(cc34)[C@@]5(CC56CC6)C#N
Name:(1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).