SEQ2FUN

BioLiP

PDB CCD ID: 4YN
Number of entries in BioLiP: 1
Chemical formula: C25 H35 N4 O2
InChI: InChI=1S/C25H34N4O2/c1-18-14-28(21(12-26-18)16-31-4)15-24(30)29-17-25(2,3)22-13-27-20(11-23(22)29)10-19-8-6-5-7-9-19/h5-9,11,13,18,21,26H,10,12,14-17H2,1-4H3/p+1/t18-,21-/m1/s1
InChIKey: XOZJVPQFZSCGTE-WIYYLYMNSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1CN(C(C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(nc3)Cc4ccccc4)(C)C
CACTVS 3.385COC[CH]1C[NH2+][CH](C)CN1CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23
OpenEye OEToolkits 1.9.2C[C@@H]1CN([C@H](C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(nc3)Cc4ccccc4)(C)C
ACDLabs 12.01COCC4C[NH2+]C(C)CN4CC(=O)N3CC(c2c3cc(Cc1ccccc1)nc2)(C)C
CACTVS 3.385COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23
Name:(2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium
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).