BioLiP

PDB

BioLiP

PDB CCD ID:

EIG

Number of entries in BioLiP:

Chemical formula:

C23 H30 N2 O5

InChI:

InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14?,15-,19-,23-/m0/s1

InChIKey:

BAEJBRCYKACTAA-PAIVRBTDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC
OpenEye OEToolkits 2.0.7	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C(=O)c4c(cccc4OC)N3
OpenEye OEToolkits 2.0.7	CCC1CN2CC[C@]3([C@@H]2CC1/C(=C\OC)/C(=O)OC)C(=O)c4c(cccc4OC)N3
CACTVS 3.385	CC[CH]1CN2CC[C]3(Nc4cccc(OC)c4C3=O)[CH]2C[CH]1C(=COC)C(=O)OC
ACDLabs 12.01	O=C(OC)C(=C\OC)\C1CC2N(CC1CC)CCC21Nc2cccc(OC)c2C1=O

Name:

Mitragynine pseudoindoxyl;
methyl (2E)-4-[(2S,2'S)-1'-butyl-4-methoxy-3-oxo-1,3-dihydrospiro[indole-2,3'-pyrrolidin]-2'-yl]-2-(methoxymethylidene)butanoate

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).