SEQ2FUN

BioLiP

PDB CCD ID: A1IQT
Number of entries in BioLiP: 6
Chemical formula: C33 H40 N8 O6 S
InChI: InChI=1S/C33H40N8O6S/c42-29-18-33(32(45)37-29)11-15-41(21-33)48(46,47)38-26-9-13-39(14-10-26)16-12-34-30(43)23-4-1-3-22(17-23)27-20-40-19-24(7-8-28(40)36-27)31(44)35-25-5-2-6-25/h1,3-4,7-8,17,19-20,25-26,38H,2,5-6,9-16,18,21H2,(H,34,43)(H,35,44)(H,37,42,45)/t33-/m0/s1
InChIKey: OCUSWIZQDIUKKB-XIFFEERXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)NCCN2CCC(CC2)NS(=O)(=O)N3CC[C@@]4(C3)CC(=O)NC4=O)c5cn6cc(ccc6n5)C(=O)NC7CCC7
CACTVS 3.385O=C1C[C@]2(CCN(C2)[S](=O)(=O)NC3CCN(CCNC(=O)c4cccc(c4)c5cn6cc(ccc6n5)C(=O)NC7CCC7)CC3)C(=O)N1
CACTVS 3.385O=C1C[C]2(CCN(C2)[S](=O)(=O)NC3CCN(CCNC(=O)c4cccc(c4)c5cn6cc(ccc6n5)C(=O)NC7CCC7)CC3)C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)NCCN2CCC(CC2)NS(=O)(=O)N3CCC4(C3)CC(=O)NC4=O)c5cn6cc(ccc6n5)C(=O)NC7CCC7
Name:2-[3-[2-[4-[[(5~{S})-1,3-bis(oxidanylidene)-2,7-diazaspiro[4.4]nonan-7-yl]sulfonylamino]piperidin-1-yl]ethylcarbamoyl]phenyl]-~{N}-cyclobutyl-imidazo[1,2-a]pyridine-6-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).