BioLiP

PDB

BioLiP

PDB CCD ID:

FSN

Number of entries in BioLiP:

Chemical formula:

C23 H24 F N4 O2

InChI:

InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/t17-,18-,19-,20-/m0/s1

InChIKey:

GJYCQHGTXMVIBG-MUGJNUQGSA-O

SMILES:

Software	SMILES
CACTVS 3.341	NC(=[NH2+])c1ccc(cc1)[CH]2[CH]3[CH]([CH]4CCCN24)C(=O)N(Cc5ccc(F)cc5)C3=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1CN2C(=O)C3C4CCCN4C(C3C2=O)c5ccc(cc5)C(=[NH2+])N)F
CACTVS 3.341	NC(=[NH2+])c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)C(=O)N(Cc5ccc(F)cc5)C3=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1CN2C(=O)[C@H]3[C@@H]4CCC[N@@]4[C@H]([C@H]3C2=O)c5ccc(cc5)C(=[NH2+])N)F
ACDLabs 10.04	Fc1ccc(cc1)CN2C(=O)C5C(C2=O)C3N(CCC3)C5c4ccc(C(=[NH2+])\N)cc4

Name:

(3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE

DrugBank:

DB07796

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).