SEQ2FUN

BioLiP

PDB CCD ID: EJ4
Number of entries in BioLiP: 2
Chemical formula: C26 H26 N2 O3
InChI: InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1
InChIKey: WIYUZYBFCWCCQJ-IFKAHUTRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3c([nH]2)[C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)Cc7c6c(c(cc7)O)O4)CC8CC8
CACTVS 3.370Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)c6[nH]c7ccccc7c6C[C@@]35O)CC8CC8
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3c([nH]2)C4C56CCN(C(C5(C3)O)Cc7c6c(c(cc7)O)O4)CC8CC8
CACTVS 3.370Oc1ccc2C[CH]3N(CC[C]45[CH](Oc1c24)c6[nH]c7ccccc7c6C[C]35O)CC8CC8
ACDLabs 12.01Oc4c3OC7c2c(c1ccccc1n2)CC6(O)C5N(CCC67c3c(cc4)C5)CC8CC8
Name:(4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol;
Naltrindole
ChEMBL: CHEMBL567175
ZINC: ZINC000003802871
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).