SEQ2FUN

BioLiP

PDB CCD ID: A1JC1
Number of entries in BioLiP: 1
Chemical formula: C43 H66 Cl N5 O8
InChI: InChI=1S/C43H66ClN5O8/c1-53-40-14-8-7-13-36(40)37(45)31-41(50)49-32-35(34-11-5-4-6-12-34)30-39(49)43(52)48-38(29-33-15-18-46-19-16-33)42(51)47-20-22-55-24-26-57-28-27-56-25-23-54-21-10-3-2-9-17-44/h7-8,13-16,18-19,34-35,37-39H,2-6,9-12,17,20-32,45H2,1H3,(H,47,51)(H,48,52)/t35-,37+,38-,39+/m1/s1
InChIKey: NRBOBAOLCBJHID-ZACWFTDDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1[CH](N)CC(=O)N2C[CH](C[CH]2C(=O)N[CH](Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4
OpenEye OEToolkits 2.0.7COc1ccccc1C(CC(=O)N2CC(CC2C(=O)NC(Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4)N
CACTVS 3.385COc1ccccc1[C@@H](N)CC(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4
OpenEye OEToolkits 2.0.7COc1ccccc1[C@H](CC(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4)N
Name:(2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-~{N}-[(2~{R})-1-[2-[2-[2-[2-(6-chloranylhexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]-4-cyclohexyl-pyrrolidine-2-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).