BioLiP

PDB

BioLiP

PDB CCD ID:

32R

Number of entries in BioLiP:

Chemical formula:

C20 H27 N2 O4 P

InChI:

InChI=1S/C20H27N2O4P/c21-13-17-8-6-16(7-9-17)12-18(20(23)24)14-27(25,26)19(22)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14,21-22H2,(H,23,24)(H,25,26)/t18-,19+/m0/s1

InChIKey:

XZFPYKBNMOQQLL-RBUKOAKNSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(Cc1ccc(cc1)CN)CP(=O)(O)C(N)CCc2ccccc2
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CC[C@H](N)P(=O)(C[C@H](Cc2ccc(cc2)CN)C(=O)O)O
CACTVS 3.385	NCc1ccc(C[CH](C[P](O)(=O)[CH](N)CCc2ccccc2)C(O)=O)cc1
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CCC(N)P(=O)(CC(Cc2ccc(cc2)CN)C(=O)O)O
CACTVS 3.385	NCc1ccc(C[C@@H](C[P](O)(=O)[C@@H](N)CCc2ccccc2)C(O)=O)cc1

Name:

(2R)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid

ZINC:

ZINC000098208388

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).