BioLiP

PDB

BioLiP

PDB CCD ID:

4E5

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O5

InChI:

InChI=1S/C12H13NO5/c14-8-4-6(3-7(5-8)11(15)16)9-1-2-13-10(9)12(17)18/h3-5,9-10,13-14H,1-2H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1

InChIKey:

RMJSXKKIOKMPOU-ZJUUUORDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH]1NCC[CH]1c2cc(O)cc(c2)C(O)=O
OpenEye OEToolkits 1.9.2	c1c(cc(cc1C(=O)O)O)C2CCNC2C(=O)O
OpenEye OEToolkits 1.9.2	c1c(cc(cc1C(=O)O)O)[C@H]2CCN[C@@H]2C(=O)O
CACTVS 3.385	OC(=O)[C@H]1NCC[C@@H]1c2cc(O)cc(c2)C(O)=O
ACDLabs 12.01	N1C(C(O)=O)C(CC1)c2cc(cc(c2)O)C(O)=O

Name:

(3R)-3-(3-carboxy-5-hydroxyphenyl)-L-proline

ZINC:

ZINC000221027480

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).