SEQ2FUN

BioLiP

PDB CCD ID: N3L
Number of entries in BioLiP: 3
Chemical formula: C21 H25 N3 O
InChI: InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20-,21+/m1/s1
InChIKey: LBTZXCFDJFHPMI-HBGVWJBISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)[C@H]2C[C@]34CCCN3C[C@@]2(Cc5c1[nH]c6ccccc56)NC4=O
CACTVS 3.385CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c1[nH]c6ccccc56)NC4=O
ACDLabs 12.01CC1(C)C2CC34CCCN4CC2(NC3=O)Cc2c3ccccc3[NH]c21
OpenEye OEToolkits 2.0.7CC1(c2c(c3ccccc3[nH]2)C[C@]45[C@@H]1C[C@@]6(CCCN6C4)C(=O)N5)C
OpenEye OEToolkits 2.0.7CC1(c2c(c3ccccc3[nH]2)CC45C1CC6(CCCN6C4)C(=O)N5)C
Name:Penicimutamide E
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).