BioLiP

PDB

BioLiP

PDB CCD ID:

HSA

Number of entries in BioLiP:

Chemical formula:

C6 H12 N3 O4 P

InChI:

InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1

InChIKey:

CWNDERHTHMWBSI-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(nc[nH]1)CC(COP(=O)(O)O)N
CACTVS 3.341	N[C@H](CO[P](O)(O)=O)Cc1c[nH]cn1
CACTVS 3.341	N[CH](CO[P](O)(O)=O)Cc1c[nH]cn1
ACDLabs 10.04	O=P(O)(O)OCC(N)Cc1ncnc1

Name:

PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROPYL]ESTER

DrugBank:

DB03997

ZINC:

ZINC000002042976

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).