BioLiP

PDB

BioLiP

PDB CCD ID:

KFT

Number of entries in BioLiP:

Chemical formula:

C11 H22 N2 O4

InChI:

InChI=1S/C11H22N2O4/c1-2-3-4-5-12-11(17)8-10(16)9(15)7(6-14)13-8/h7-10,13-16H,2-6H2,1H3,(H,12,17)/t7-,8+,9+,10-/m1/s1

InChIKey:

QKDMGVVHKYSWEM-XFWSIPNHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O
CACTVS 3.385	CCCCCNC(=O)[CH]1N[CH](CO)[CH](O)[CH]1O
CACTVS 3.385	CCCCCNC(=O)[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	CCCCCNC(=O)C1C(C(C(N1)CO)O)O

Name:

(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-~{N}-pentyl-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).