BioLiP

PDB

BioLiP

PDB CCD ID:

42F

Number of entries in BioLiP:

Chemical formula:

C16 H20 I N O2

InChI:

InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1

InChIKey:

SIIICDNNMDMWCI-YJNKXOJESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(I)cc3)N2C
OpenEye OEToolkits 1.9.2	CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c3ccc(cc3)I)C(=O)OC
OpenEye OEToolkits 1.9.2	CN1C2CCC1C(C(C2)c3ccc(cc3)I)C(=O)OC
CACTVS 3.385	COC(=O)[CH]1[CH]2CC[CH](C[CH]1c3ccc(I)cc3)N2C
ACDLabs 12.01	Ic1ccc(cc1)C3CC2N(C)C(CC2)C3C(=O)OC

Name:

methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

ChEMBL:

CHEMBL215376

ZINC:

ZINC000003785745

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).