BioLiP

PDB

BioLiP

PDB CCD ID:

ESO

Number of entries in BioLiP:

Chemical formula:

C18 H23 O5 P

InChI:

InChI=1S/C18H23O5P/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,20,21,22)/t14-,15-,16+,18+/m1/s1

InChIKey:

XYNRXDLLYXFCRS-CBZIJGRNSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O)(O)Oc1cc4c(cc1)C3CCC2(C(=O)CCC2C3CC4)C
OpenEye OEToolkits 1.5.0	CC12CCC3c4ccc(cc4CCC3C1CCC2=O)OP(=O)(O)O
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CCc4cc(O[P](O)(O)=O)ccc34)[C@@H]1CCC2=O
OpenEye OEToolkits 1.5.0	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OP(=O)(O)O
CACTVS 3.341	C[C]12CC[CH]3[CH](CCc4cc(O[P](O)(O)=O)ccc34)[CH]1CCC2=O

Name:

O3-PHOSPHONOESTRONE

ChEMBL:

CHEMBL1232577

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).