BioLiP

PDB

BioLiP

PDB CCD ID:

GG3

Number of entries in BioLiP:

Chemical formula:

C14 H25 N O7 P2

InChI:

InChI=1S/C14H25NO7P2/c1-15(11-6-5-9-13-7-3-2-4-8-13)12-10-14(16,23(17,18)19)24(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)

InChIKey:

VFLFYDXGZMGUAF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[N@](CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341	CN(CCCCc1ccccc1)CCC(O)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0	CN(CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
ACDLabs 10.04	O=P(O)(O)C(O)(P(=O)(O)O)CCN(C)CCCCc1ccccc1

Name:

{1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]PROPANE-1,1-DIYL}BIS(PHOSPHONIC ACID)

ChEMBL:

CHEMBL56073

ZINC:

ZINC000002010268

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).