BioLiP

PDB

BioLiP

PDB CCD ID:

4E7

Number of entries in BioLiP:

Chemical formula:

C15 H19 N O4

InChI:

InChI=1S/C15H19NO4/c1-2-4-11-8-16-13(15(19)20)12(11)9-5-3-6-10(7-9)14(17)18/h3,5-7,11-13,16H,2,4,8H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13+/m1/s1

InChIKey:

OORLOXOWCACWSS-AGIUHOORSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCCC1CNC(C1c2cccc(c2)C(=O)O)C(=O)O
CACTVS 3.385	CCC[C@@H]1CN[C@@H]([C@H]1c2cccc(c2)C(O)=O)C(O)=O
ACDLabs 12.01	N1C(C(C(C1)CCC)c2cc(ccc2)C(=O)O)C(O)=O
OpenEye OEToolkits 1.9.2	CCC[C@@H]1CN[C@@H]([C@H]1c2cccc(c2)C(=O)O)C(=O)O
CACTVS 3.385	CCC[CH]1CN[CH]([CH]1c2cccc(c2)C(O)=O)C(O)=O

Name:

(3R,4S)-3-(3-carboxyphenyl)-4-propyl-L-proline

ZINC:

ZINC000263620853

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).