BioLiP

PDB

BioLiP

PDB CCD ID:

ZAP

Number of entries in BioLiP:

Chemical formula:

C16 H18 N3 O5 P

InChI:

InChI=1S/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/t15-/m1/s1

InChIKey:

FSNDLCSOLUMYRH-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=N)c1ccc(cc1)[C@H](NC(=O)OCc2ccccc2)[P](O)(O)=O
OpenEye OEToolkits 1.5.0	[H]/N=C(\c1ccc(cc1)[C@H](NC(=O)OCc2ccccc2)P(=O)(O)O)/N
ACDLabs 10.04	O=P(O)(O)C(c1ccc(C(=[N@H])N)cc1)NC(=O)OCc2ccccc2
CACTVS 3.341	NC(=N)c1ccc(cc1)[CH](NC(=O)OCc2ccccc2)[P](O)(O)=O
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccc(cc1)C(NC(=O)OCc2ccccc2)P(=O)(O)O)N

Name:

[N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PHOSPHONATE;
Z-AMIDINOPHENYLMETHANE-PHOSPHONATE

DrugBank:

DB08763

ZINC:

ZINC000031260847

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).