BioLiP

PDB

BioLiP

PDB CCD ID:

01J

Number of entries in BioLiP:

Chemical formula:

C20 H24 N2 O4

InChI:

InChI=1S/C20H24N2O4/c23-19(24)18(21-20(25)22-11-13-26-14-12-22)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20-21,25H,11-14H2,(H,23,24)/t18-,20+/m1/s1

InChIKey:

GJAJEXRMMBBABJ-QUCCMNQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C(c2ccccc2)C(C(=O)O)NC(N3CCOCC3)O
CACTVS 3.370	O[C@@H](N[C@H](C(c1ccccc1)c2ccccc2)C(O)=O)N3CCOCC3
ACDLabs 12.01	O=C(O)C(NC(O)N1CCOCC1)C(c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)O)N[C@@H](N3CCOCC3)O
CACTVS 3.370	O[CH](N[CH](C(c1ccccc1)c2ccccc2)C(O)=O)N3CCOCC3

Name:

N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine

ZINC:

ZINC000098207736

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).