BioLiP

PDB

BioLiP

PDB CCD ID:

P14

Number of entries in BioLiP:

Chemical formula:

C16 H31 N7 O2

InChI:

InChI=1S/C16H29N7O2/c1-24-13-4-5-14(25-9-8-23-16(19)20)12(10-13)11-21-6-2-3-7-22-15(17)18/h4-5,10,21H,2-3,6-9,11H2,1H3,(H4,17,18,22)(H4,19,20,23)/p+2

InChIKey:

ZCQAXURCNFAREC-UHFFFAOYSA-P

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc(OCCNC(N)=[NH2+])c(CNCCCCNC(N)=[NH2+])c1
OpenEye OEToolkits 1.5.0	COc1ccc(c(c1)CNCCCCNC(=[NH2+])N)OCCNC(=[NH2+])N
ACDLabs 10.04	O(c1ccc(OC)cc1CNCCCCNC(=[NH2+])\N)CCNC(=[NH2+])\N

Name:

N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-4-METHOXYPHENOXY)ETHYL]GUANIDINE;
RBT203 INHIBITOR

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).