BioLiP

PDB

BioLiP

PDB CCD ID:

606

Number of entries in BioLiP:

Chemical formula:

C19 H24 N3 O4 P

InChI:

InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/t17-/m0/s1

InChIKey:

HFRHWTYCVGKGIE-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]/N=C(/N)\Nc1cccc(c1)[C@H](C[P@](=O)(CCCc2ccccc2)O)C(=O)O
ACDLabs 10.04	O=C(O)C(c1cc(NC(=[N@H])N)ccc1)CP(=O)(O)CCCc2ccccc2
OpenEye OEToolkits 1.5.0	[H]N=C(N)Nc1cccc(c1)C(CP(=O)(CCCc2ccccc2)O)C(=O)O
CACTVS 3.341	NC(=N)Nc1cccc(c1)[CH](C[P](O)(=O)CCCc2ccccc2)C(O)=O
CACTVS 3.341	NC(=N)Nc1cccc(c1)[C@H](C[P@](O)(=O)CCCc2ccccc2)C(O)=O

Name:

(2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYDROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID

ZINC:

ZINC000016052373

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).