SEQ2FUN

BioLiP

PDB CCD ID: A1EDR
Number of entries in BioLiP: 2
Chemical formula: C29 H36 N2 O4
InChI: InChI=1S/C29H36N2O4/c1-3-20-18(2)17-23-21-10-5-6-12-25(32)27-28(34)24(31-29(27)35)11-8-16-30-26(33)13-7-4-9-19(21)14-15-22(20)23/h4-7,9-10,12-15,18-24,32H,3,8,11,16-17H2,1-2H3,(H,30,33)(H,31,35)/b9-4+,10-5+,12-6+,13-7+,27-25-/t18-,19+,20-,21+,22+,23-,24+/m1/s1
InChIKey: CVEAXGCSTPLUIR-LMJBYUCESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@@H]1[C@@H](C[C@H]2[C@H]1C=C[C@H]\3[C@@H]2/C=C/C=C/C(=C/4\C(=O)[C@H](CCCNC(=O)/C=C/C=C3)NC4=O)/O)C
CACTVS 3.385CC[CH]1[CH](C)C[CH]2[CH]1C=C[CH]3C=CC=CC(=O)NCCC[CH]4NC(=O)C(=C(O)C=CC=C[CH]23)C4=O
OpenEye OEToolkits 2.0.7CCC1C(CC2C1C=CC3C2C=CC=CC(=C4C(=O)C(CCCNC(=O)C=CC=C3)NC4=O)O)C
CACTVS 3.385CC[C@@H]1[C@H](C)C[C@H]2[C@H]1C=C[C@@H]3/C=C/C=C/C(=O)NCCC[C@@H]4NC(=O)C(=C(O)/C=C/C=C/[C@H]23)/C4=O
Name:(1Z,3E,5E,7R,8S,10R,11R,12S,15S,16E,18E,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.07,15.08,12]octacosa-1,3,5,13,16,18-hexaene-20,27,28-trione
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).