BioLiP

PDB

BioLiP

PDB CCD ID:

JG3

Number of entries in BioLiP:

Chemical formula:

C15 H22 N2 O3

InChI:

InChI=1S/C15H22N2O3/c16-12(9-11-5-2-1-3-6-11)14(18)10-17-8-4-7-13(17)15(19)20/h1-3,5-6,12-14,18H,4,7-10,16H2,(H,19,20)/t12-,13-,14-/m0/s1

InChIKey:

NKKTYSQFSAXDJG-IHRRRGAJSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[C@@H](Cc1ccccc1)[C@@H](O)CN2CCC[C@H]2C(O)=O
CACTVS 3.370	N[CH](Cc1ccccc1)[CH](O)CN2CCC[CH]2C(O)=O
ACDLabs 12.01	O=C(O)C2N(CC(O)C(N)Cc1ccccc1)CCC2
OpenEye OEToolkits 1.7.0	c1ccc(cc1)CC(C(CN2CCCC2C(=O)O)O)N
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C[C@@H]([C@H](C[N@]2CCC[C@H]2C(=O)O)O)N

Name:

1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline

ZINC:

ZINC000098209046

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).