SEQ2FUN

BioLiP

PDB CCD ID: A1LW1
Number of entries in BioLiP: 2
Chemical formula: C40 H44 N4 O4
InChI: InChI=1S/C40H44N4O4/c41-25-13-12-22-35(39(47)42-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30)43-40(48)36-26-32-20-10-11-21-33(32)28-44(36)38(46)24-23-37(45)31-18-8-3-9-19-31/h1-11,14-21,34-36H,12-13,22-28,41H2,(H,42,47)(H,43,48)/t35-,36-/m0/s1
InChIKey: LEINOXRFIYQSFV-ZPGRZCPFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCC[CH](NC(=O)[CH]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC(c4ccccc4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CNC(=O)C(CCCCN)NC(=O)C2Cc3ccccc3CN2C(=O)CCC(=O)c4ccccc4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c4ccccc4)c5ccccc5
CACTVS 3.385NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC(c4ccccc4)c5ccccc5
Name:(3~{S})-~{N}-[(2~{S})-6-azanyl-1-(2,2-diphenylethylamino)-1-oxidanylidene-hexan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide
ChEMBL: CHEMBL2181467
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).