BioLiP

PDB

BioLiP

PDB CCD ID:

A1H2E

Number of entries in BioLiP:

Chemical formula:

C17 H24 N4 O3 P

InChI:

InChI=1S/C17H23N4O3P/c18-16(12-7-13-21-17(19)20)25(22,23-14-8-3-1-4-9-14)24-15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,18H2,(H4,19,20,21)/p+1/t16-/m1/s1

InChIKey:

HAWUDUJVQROPQS-MRXNPFEDSA-O

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CCCNC(N)=[NH2+])[P](=O)(Oc1ccccc1)Oc2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)OP(=O)(C(CCCNC(=[NH2+])N)N)Oc2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)OP(=O)([C@H](CCCNC(=[NH2+])N)N)Oc2ccccc2
CACTVS 3.385	N[C@@H](CCCNC(N)=[NH2+])[P](=O)(Oc1ccccc1)Oc2ccccc2

Name:

1-[(4~{R})-4-azanyl-4-diphenoxyphosphoryl-butyl]guanidine

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).