SEQ2FUN

BioLiP

PDB CCD ID: OZ7
Number of entries in BioLiP: 1
Chemical formula: C27 H33 N3 O3
InChI: InChI=1S/C27H33N3O3/c1-15-8-10-30-14-26-12-17-16-6-7-18-21(32-11-9-24(2,3)33-18)20(16)28-22(17)25(4,5)19(26)13-27(15,30)23(31)29-26/h6-7,9,11,15,19,28H,8,10,12-14H2,1-5H3,(H,29,31)/t15-,19-,26+,27+/m0/s1
InChIKey: CHODRHYJOPXZLV-ZYHIPPEZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CCN2C[C]34Cc5c([nH]c6c7OC=CC(C)(C)Oc7ccc56)C(C)(C)[CH]3C[C]12C(=O)N4
OpenEye OEToolkits 2.0.7CC1CCN2C13CC4C(c5c(c6ccc7c(c6[nH]5)OC=CC(O7)(C)C)CC4(C2)NC3=O)(C)C
CACTVS 3.385C[C@H]1CCN2C[C@]34Cc5c([nH]c6c7OC=CC(C)(C)Oc7ccc56)C(C)(C)[C@@H]3C[C@]12C(=O)N4
ACDLabs 12.01C127C(CCN1CC6(NC2=O)Cc5c3c(c4OC=CC(C)(C)Oc4cc3)nc5C(C)(C)C6C7)C
OpenEye OEToolkits 2.0.7C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(Cc5c6ccc7c(c6[nH]c5C4(C)C)OC=CC(O7)(C)C)NC3=O
Name:(8aS,13S,13aR,14aS)-4,4,13,15,15-pentamethyl-12,13,14,14a,15,16-hexahydro-4H,8H,9H,11H-8a,13a-(epiminomethano)[1,4]dioxepino[2,3-a]indolizino[6,7-h]carbazol-17-one
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).