BioLiP

PDB

BioLiP

PDB CCD ID:

RSX

Number of entries in BioLiP:

Chemical formula:

C8 H17 N O6 P2

InChI:

InChI=1S/C8H17NO6P2/c10-16(11,12)8(17(13,14)15)4-6-2-1-3-9-7(6)5-8/h6-7,9H,1-5H2,(H2,10,11,12)(H2,13,14,15)/t6-,7+/m0/s1

InChIKey:

JWOKHNWVYMHFTC-NKWVEPMBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1C[C@H]2CC(C[C@H]2NC1)(P(=O)(O)O)P(=O)(O)O
OpenEye OEToolkits 1.5.0	C1CC2CC(CC2NC1)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341	O[P](O)(=O)C1(C[CH]2CCCN[CH]2C1)[P](O)(O)=O
CACTVS 3.341	O[P](O)(=O)C1(C[C@@H]2CCCN[C@@H]2C1)[P](O)(O)=O
ACDLabs 10.04	O=P(O)(O)C2(CC1C(NCCC1)C2)P(=O)(O)O

Name:

(4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)

ZINC:

ZINC000024979482

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).