BioLiP

PDB

BioLiP

PDB CCD ID:

D0L

Number of entries in BioLiP:

Chemical formula:

C21 H32 N2 O3

InChI:

InChI=1S/C21H32N2O3/c1-2-3-4-5-9-14-23-15-10-13-19(23)20(24)22-18(21(25)26)16-17-11-7-6-8-12-17/h6-8,11-12,18-19H,2-5,9-10,13-16H2,1H3,(H,22,24)(H,25,26)/t18-,19-/m0/s1

InChIKey:

UZXMNGCHFSENBI-OALUTQOASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)O
CACTVS 3.385	CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(O)=O
CACTVS 3.385	CCCCCCCN1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7	CCCCCCCN1CCCC1C(=O)NC(Cc2ccccc2)C(=O)O

Name:

(2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid

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).