BioLiP

PDB

BioLiP

PDB CCD ID:

PIR

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O3

InChI:

InChI=1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1

InChIKey:

SQENVZNKXLCDLF-YTWAJWBKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C2C(C(C(N2)CO)O)O)N
OpenEye OEToolkits 1.5.0	c1cc(ccc1[C@H]2[C@@H]([C@@H]([C@H](N2)CO)O)O)N
CACTVS 3.341	Nc1ccc(cc1)[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O
CACTVS 3.341	Nc1ccc(cc1)[CH]2N[CH](CO)[CH](O)[CH]2O
ACDLabs 10.04	OC2C(c1ccc(N)cc1)NC(CO)C2O

Name:

2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL

ZINC:

ZINC000005933433

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).