BioLiP

PDB

BioLiP

PDB CCD ID:

OPF

Number of entries in BioLiP:

Chemical formula:

C21 H30 N2 O4

InChI:

InChI=1S/C21H30N2O4/c1-2-3-4-8-13-19(24)23-14-9-12-18(23)20(25)22-17(21(26)27)15-16-10-6-5-7-11-16/h5-7,10-11,17-18H,2-4,8-9,12-15H2,1H3,(H,22,25)(H,26,27)/t17-,18-/m0/s1

InChIKey:

KCUINPWAPBBNCA-ROUUACIJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCC(=O)N1CCCC1C(=O)NC(Cc2ccccc2)C(=O)O
OpenEye OEToolkits 2.0.7	CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)O
CACTVS 3.385	CCCCCCC(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O
CACTVS 3.385	CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(O)=O

Name:

(2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid;
N-enanthoyl-L-prolyl-L-phenylalanine

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).