SEQ2FUN

BioLiP

PDB CCD ID: U3V
Number of entries in BioLiP: 3
Chemical formula: C24 H38 N6 O4
InChI: InChI=1S/C24H38N6O4/c1-24(2,3)19-14-18(29(5)28-19)23(34)30-11-9-15(10-12-30)13-17(21(32)25-4)27-22(33)16-7-6-8-20(31)26-16/h14-17H,6-13H2,1-5H3,(H,25,32)(H,26,31)(H,27,33)/t16-,17-/m0/s1
InChIKey: SLKUTPSFHQUWLD-IRXDYDNUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(n(C)nc1C(C)(C)C)C(=O)N2CCC(CC2)CC(C(NC)=O)NC(C3CCCC(N3)=O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(n(n1)C)C(=O)N2CCC(CC2)CC(C(=O)NC)NC(=O)C3CCCC(=O)N3
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(n(n1)C)C(=O)N2CCC(CC2)C[C@@H](C(=O)NC)NC(=O)[C@@H]3CCCC(=O)N3
CACTVS 3.385CNC(=O)[C@H](CC1CCN(CC1)C(=O)c2cc(nn2C)C(C)(C)C)NC(=O)[C@@H]3CCCC(=O)N3
CACTVS 3.385CNC(=O)[CH](CC1CCN(CC1)C(=O)c2cc(nn2C)C(C)(C)C)NC(=O)[CH]3CCCC(=O)N3
Name:(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide
ChEMBL: CHEMBL4635926
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).