BioLiP

PDB

BioLiP

PDB CCD ID:

MNI

Number of entries in BioLiP:

Chemical formula:

C15 H23 N3 O4

InChI:

InChI=1S/C15H23N3O4/c1-18(2)10-5-3-9(4-6-10)15(22)16-7-11-13(20)14(21)12(8-19)17-11/h3-6,11-14,17,19-21H,7-8H2,1-2H3,(H,16,22)/t11-,12-,13-,14-/m1/s1

InChIKey:

OULLPOCYJLHTGG-AAVRWANBSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1ccc(N(C)C)cc1)NCC2NC(CO)C(O)C2O
OpenEye OEToolkits 1.5.0	CN(C)c1ccc(cc1)C(=O)NC[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O
CACTVS 3.341	CN(C)c1ccc(cc1)C(=O)NC[CH]2N[CH](CO)[CH](O)[CH]2O
CACTVS 3.341	CN(C)c1ccc(cc1)C(=O)NC[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O
OpenEye OEToolkits 1.5.0	CN(C)c1ccc(cc1)C(=O)NCC2C(C(C(N2)CO)O)O

Name:

N-{[(2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PYRROLIDIN-2-YL]METHYL}-4-(DIMETHYLAMINO)BENZAMIDE;
1-(4-DIMETHYLAMINO)BENZOYLAMINO-1,2,5-TRIDEOXY-2,5-IMINO-D-MANNITOL

ZINC:

ZINC000016052336

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).