BioLiP

PDB

BioLiP

PDB CCD ID:

4MF

Number of entries in BioLiP:

Chemical formula:

C14 H18 N O6 P

InChI:

InChI=1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1

InChIKey:

UXXYPWCUINVUHL-BFHYXJOUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cccc2c1ccn2C3CC(C(O3)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	Cc1cccc2c1ccn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
CACTVS 3.341	Cc1cccc2n(ccc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
ACDLabs 10.04	O=P(O)(O)OCC3OC(n2ccc1c(cccc12)C)CC3O
CACTVS 3.341	Cc1cccc2n(ccc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3

Name:

1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE

DrugBank:

DB07116

ZINC:

ZINC000053683824

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).