BioLiP

PDB

BioLiP

PDB CCD ID:

A1BNM

Number of entries in BioLiP:

Chemical formula:

C23 H29 N3 O3

InChI:

InChI=1S/C23H29N3O3/c1-5-25-13-16(12-24-25)14-26-15(2)23(3)11-19(22(28)29-4)21(26)10-20(23)17-7-6-8-18(27)9-17/h6-10,12-13,15,19,21,27H,5,11,14H2,1-4H3/t15-,19+,21+,23-/m1/s1

InChIKey:

UYTUIDYFDZPUBD-LQIDWMMKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCn1cc(cn1)CN2C(C3(CC(C2C=C3c4cccc(c4)O)C(=O)OC)C)C
CACTVS 3.385	CCn1cc(CN2[C@H](C)[C@@]3(C)C[C@@H]([C@@H]2C=C3c4cccc(O)c4)C(=O)OC)cn1
CACTVS 3.385	CCn1cc(CN2[CH](C)[C]3(C)C[CH]([CH]2C=C3c4cccc(O)c4)C(=O)OC)cn1
ACDLabs 14.52	CCn1cc(CN2C3C=C(c4cccc(O)c4)C(C)(CC3C(=O)OC)C2C)cn1
OpenEye OEToolkits 3.1.0.0	CCn1cc(cn1)CN2[C@@H]([C@]3(C[C@@H]([C@@H]2C=C3c4cccc(c4)O)C(=O)OC)C)C

Name:

methyl (1S,3R,4S,6S,8M)-2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-(3-hydroxyphenyl)-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

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).