SEQ2FUN

BioLiP

PDB CCD ID: 5VT
Number of entries in BioLiP: 1
Chemical formula: C26 H29 N3 O3
InChI: InChI=1S/C26H29N3O3/c1-32-22-13-11-19(12-14-22)15-16-27-25(30)24-10-5-17-29(24)26(31)28-18-21-8-4-7-20-6-2-3-9-23(20)21/h2-4,6-9,11-14,24H,5,10,15-18H2,1H3,(H,27,30)(H,28,31)/t24-/m0/s1
InChIKey: HMNBKWNEJGMBRQ-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1ccc(cc1)CCNC(=O)C2CCCN2C(=O)NCc3cccc4c3cccc4
CACTVS 3.385COc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)NCc3cccc4ccccc34)cc1
CACTVS 3.385COc1ccc(CCNC(=O)[CH]2CCCN2C(=O)NCc3cccc4ccccc34)cc1
OpenEye OEToolkits 2.0.4COc1ccc(cc1)CCNC(=O)[C@@H]2CCCN2C(=O)NCc3cccc4c3cccc4
Name:(2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
ChEMBL: CHEMBL4749134
ZINC: ZINC000144247199
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).