SEQ2FUN

BioLiP

PDB CCD ID: E5Y
Number of entries in BioLiP: 3
Chemical formula: C25 H45 N5 O4
InChI: InChI=1S/C25H45N5O4/c1-5-10-20-14-21(29-28-20)15-26-16-23(31)22-13-18(2)11-8-6-7-9-12-34-17-24(32)30(4)19(3)25(33)27-22/h14,18-19,22-23,26,31H,5-13,15-17H2,1-4H3,(H,27,33)(H,28,29)/t18-,19+,22+,23-/m1/s1
InChIKey: NLWPKRWRLRUIHJ-CQIJRDABSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(CNCC(C1CC(CCCCCCOCC(=O)N(C(C(N1)=O)C)C)C)O)cc(CCC)nn2
OpenEye OEToolkits 2.0.6CCCc1cc(n[nH]1)CNCC(C2CC(CCCCCCOCC(=O)N(C(C(=O)N2)C)C)C)O
OpenEye OEToolkits 2.0.6CCCc1cc(n[nH]1)CNC[C@H]([C@@H]2C[C@@H](CCCCCCOCC(=O)N([C@H](C(=O)N2)C)C)C)O
CACTVS 3.385CCCc1[nH]nc(CNC[CH](O)[CH]2C[CH](C)CCCCCCOCC(=O)N(C)[CH](C)C(=O)N2)c1
CACTVS 3.385CCCc1[nH]nc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N2)c1
Name:(5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione
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).