BioLiP

PDB

BioLiP

PDB CCD ID:

A1BB1

Number of entries in BioLiP:

Chemical formula:

C31 H33 N3 O7

InChI:

InChI=1S/C31H33N3O7/c1-18-32-30-26-23(39-5)16-22(38-4)17-24(26)41-29(30,20-12-14-21(37-3)15-13-20)25(19-10-8-7-9-11-19)27(31(30,36)33-18)28(35)34(2)40-6/h7-17,25,27,36H,1-6H3,(H,32,33)/t25-,27+,29+,30-,31-/m1/s1

InChIKey:

GEGBQVSIWBLDJE-GRNIXUCMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CON(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]3(Oc4cc(OC)cc(OC)c4[C@@]35NC(=N[C@@]15O)C)c6ccc(OC)cc6
CACTVS 3.385	CON(C)C(=O)[CH]1[CH](c2ccccc2)[C]3(Oc4cc(OC)cc(OC)c4[C]35NC(=N[C]15O)C)c6ccc(OC)cc6
OpenEye OEToolkits 2.0.7	CC1=NC2(C(C(C3(C2(N1)c4c(cc(cc4OC)OC)O3)c5ccc(cc5)OC)c6ccccc6)C(=O)N(C)OC)O
OpenEye OEToolkits 2.0.7	CC1=N[C@]2([C@@H]([C@H]([C@]3([C@]2(N1)c4c(cc(cc4OC)OC)O3)c5ccc(cc5)OC)c6ccccc6)C(=O)N(C)OC)O
ACDLabs 14.52	CN(OC)C(=O)C1C(c2ccccc2)C2(Oc3cc(OC)cc(OC)c3C32NC(C)=NC13O)c1ccc(OC)cc1

Name:

(3aR,4R,5S,5aR,10bR)-3a-hydroxy-N,8,10-trimethoxy-5a-(4-methoxyphenyl)-N,2-dimethyl-5-phenyl-3a,4,5,5a-tetrahydro-1H-[1]benzofuro[3',2':1,5]cyclopenta[1,2-d]imidazole-4-carboxamide

ChEMBL:

CHEMBL5268659

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).