SEQ2FUN

BioLiP

PDB CCD ID: HD2
Number of entries in BioLiP: 9
Chemical formula: C24 H34 N4 O3
InChI: InChI=1S/C24H34N4O3/c29-22(27-20-16-7-14-8-17(20)11-24(30,9-14)10-16)19-12-25-23(26-18-5-6-31-13-18)28-21(19)15-3-1-2-4-15/h12,14-18,20,30H,1-11,13H2,(H,27,29)(H,25,26,28)/t14-,16-,17+,18-,20-,24-/m0/s1
InChIKey: VMTZDIHMLVWUQZ-GXLRSYGRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC12CC3C[C@H](C1)C(NC(=O)c4cnc(N[C@H]5CCOC5)nc4C6CCCC6)[C@@H](C3)C2
CACTVS 3.385OC12CC3C[CH](C1)C(NC(=O)c4cnc(N[CH]5CCOC5)nc4C6CCCC6)[CH](C3)C2
ACDLabs 12.01O=C(NC3C2CC1CC3CC(O)(C1)C2)c4cnc(nc4C5CCCC5)NC6CCOC6
OpenEye OEToolkits 1.9.2c1c(c(nc(n1)NC2CCOC2)C3CCCC3)C(=O)NC4C5CC6CC4CC(C6)(C5)O
OpenEye OEToolkits 1.9.2c1c(c(nc(n1)N[C@H]2CCOC2)C3CCCC3)C(=O)NC4[C@@H]5CC6C[C@H]4CC(C5)(C6)O
Name:4-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3S)-oxolan-3-yl]amino]pyrimidine-5-carboxamide
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).