BioLiP

PDB

BioLiP

PDB CCD ID:

PUK

Number of entries in BioLiP:

Chemical formula:

C18 H22 N2 O2

InChI:

InChI=1S/C18H22N2O2/c19-16(11-14-7-3-1-4-8-14)13-20-17(18(21)22)12-15-9-5-2-6-10-15/h1-10,16-17,20H,11-13,19H2,(H,21,22)/t16-,17-/m0/s1

InChIKey:

DOVYKTPJUZCUGU-IRXDYDNUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)CC(CNC(Cc2ccccc2)C(=O)O)N
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C[C@@H](CN[C@@H](Cc2ccccc2)C(=O)O)N
CACTVS 3.370	N[CH](CN[CH](Cc1ccccc1)C(O)=O)Cc2ccccc2
ACDLabs 12.01	O=C(O)C(NCC(N)Cc1ccccc1)Cc2ccccc2
CACTVS 3.370	N[C@H](CN[C@@H](Cc1ccccc1)C(O)=O)Cc2ccccc2

Name:

N-[(2S)-2-amino-3-phenylpropyl]-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).