SEQ2FUN

BioLiP

PDB CCD ID: G6X
Number of entries in BioLiP: 1
Chemical formula: C29 H34 N2 O6 S
InChI: InChI=1S/C29H34N2O6S/c1-36-23-11-10-20-19-30(17-14-29-13-12-21(32)18-25(29)37-27(23)26(20)29)15-6-2-3-7-16-31-28(33)22-8-4-5-9-24(22)38(31,34)35/h4-5,8-13,21,25,32H,2-3,6-7,14-19H2,1H3/t21-,25-,29-/m0/s1
InChIKey: VAEMEXGGRSPJEF-LOMAHXHCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccc2c3c1O[C@@H]4[C@@]3(CC[N@@](C2)CCCCCCN5C(=O)c6ccccc6S5(=O)=O)C=C[C@@H](C4)O
OpenEye OEToolkits 1.7.0COc1ccc2c3c1OC4C3(CCN(C2)CCCCCCN5C(=O)c6ccccc6S5(=O)=O)C=CC(C4)O
CACTVS 3.352COc1ccc2CN(CCCCCCN3C(=O)c4ccccc4[S]3(=O)=O)CC[C]56C=C[CH](O)C[CH]5Oc1c26
ACDLabs 11.02O=C2c1ccccc1S(=O)(=O)N2CCCCCCN5Cc6c3c(OC4CC(O)C=CC34CC5)c(OC)cc6
CACTVS 3.352COc1ccc2CN(CCCCCCN3C(=O)c4ccccc4[S]3(=O)=O)CC[C@@]56C=C[C@H](O)C[C@@H]5Oc1c26
Name:2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1 ,2-benzisothiazol-3(2H)-one 1,1-dioxide;
2-[6-[(4aS,6R,8aS)-4a,5,9,10-tetrahydro-6-hydroxy-3-methoxy-6H-benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl]-1,2- benzisothiazol-3(2H)-one 1,1-dioxide
ZINC: ZINC000044667948
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).