SEQ2FUN

BioLiP

PDB CCD ID: C40
Number of entries in BioLiP: 1
Chemical formula: C25 H43 N3 O5
InChI: InChI=1S/C25H43N3O5/c1-5-6-12-27-24(30)19(3)16-22(29)21(26)15-18(2)17-28-25(31)20-10-7-8-11-23(20)33-14-9-13-32-4/h7-8,10-11,18-19,21-22,29H,5-6,9,12-17,26H2,1-4H3,(H,27,30)(H,28,31)/t18-,19-,21+,22+/m1/s1
InChIKey: HCEVFKSMFFEYMG-WKDRNLAYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](C)CNC(=O)c1ccccc1OCCCOC
ACDLabs 10.04O=C(NCCCC)C(C)CC(O)C(N)CC(C)CNC(=O)c1ccccc1OCCCOC
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C(CC(C)CNC(=O)c1ccccc1OCCCOC)N)O
CACTVS 3.341CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)c1ccccc1OCCCOC
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@H](C[C@@H](C)CNC(=O)c1ccccc1OCCCOC)N)O
Name:N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
ZINC: ZINC000014966182
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).