BioLiP

PDB

BioLiP

PDB CCD ID:

HYE

Number of entries in BioLiP:

Chemical formula:

C15 H23 N O5

InChI:

InChI=1S/C15H23NO5/c1-14(21)11(7-8-17)13(20)16-15(14,9-18)12(19)10-5-3-2-4-6-10/h3,5,9-12,17,19,21H,2,4,6-8H2,1H3,(H,16,20)/t10-,11+,12+,14+,15-/m1/s1

InChIKey:

GHPZQFVQLPZKDP-FUQNVFFISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@@]1([C@H](C(=O)N[C@]1(C=O)[C@H]([C@H]2CCCC=C2)O)CCO)O
OpenEye OEToolkits 1.5.0	CC1(C(C(=O)NC1(C=O)C(C2CCCC=C2)O)CCO)O
CACTVS 3.341	C[C]1(O)[CH](CCO)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2
CACTVS 3.341	C[C@]1(O)[C@@H](CCO)C(=O)N[C@]1(C=O)[C@@H](O)[C@H]2CCCC=C2
ACDLabs 10.04	O=CC1(NC(=O)C(C1(O)C)CCO)C(O)C2C=CCCC2

Name:

(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carbaldehyde

ZINC:

ZINC000058638755

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).