BioLiP

PDB

BioLiP

PDB CCD ID:

11P

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O7 P2

InChI:

InChI=1S/C9H13NO7P2/c11-9(18(12,13)14,19(15,16)17)8-2-1-6-3-4-10-5-7(6)8/h3-5,8,11H,1-2H2,(H2,12,13,14)(H2,15,16,17)/t8-/m1/s1

InChIKey:

WBALRBOBYFLYPZ-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC([CH]1CCc2ccncc12)([P](O)(O)=O)[P](O)(O)=O
CACTVS 3.341	OC([C@@H]1CCc2ccncc12)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0	c1cncc2c1CCC2C(O)(P(=O)(O)O)P(=O)(O)O
OpenEye OEToolkits 1.5.0	c1cncc2c1CC[C@H]2C(O)(P(=O)(O)O)P(=O)(O)O
ACDLabs 10.04	O=P(O)(O)C(O)(C2c1c(ccnc1)CC2)P(=O)(O)O

Name:

[(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy)methylene]bis(phosphonic acid)

ZINC:

ZINC000016052517

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).