BioLiP

PDB

BioLiP

PDB CCD ID:

KFE

Number of entries in BioLiP:

Chemical formula:

C22 H38 N2 O5

InChI:

InChI=1S/C22H38N2O5/c25-12-17-19(26)20(27)18(24-17)21(28)23-4-2-1-3-5-29-13-22-9-14-6-15(10-22)8-16(7-14)11-22/h14-20,24-27H,1-13H2,(H,23,28)/t14-,15+,16-,17-,18+,19+,20-,22-/m1/s1

InChIKey:

FWDXUUZGNWBLMB-HHSJJDFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C2CC3CC1CC(C2)(C3)COCCCCCNC(=O)[C@@H]4[C@H]([C@H]([C@H](N4)CO)O)O
OpenEye OEToolkits 2.0.7	C1C2CC3CC1CC(C2)(C3)COCCCCCNC(=O)C4C(C(C(N4)CO)O)O
CACTVS 3.385	OC[CH]1N[CH]([CH](O)[CH]1O)C(=O)NCCCCCOCC23CC4CC(CC(C4)C2)C3
CACTVS 3.385	OC[C@H]1N[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCCCCOCC23CC4CC(CC(C4)C2)C3

Name:

(2~{S},3~{R},4~{S},5~{R})-~{N}-[5-(1-adamantylmethoxy)pentyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidine-2-carboxamide

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).