BioLiP

PDB

BioLiP

PDB CCD ID:

0I2

Number of entries in BioLiP:

Chemical formula:

C19 H23 N3 O2 S

InChI:

InChI=1S/C19H23N3O2S/c20-18(21)16-11-15(13-5-2-1-3-6-13)17(25-16)12-22-19(23)14-7-4-9-24-10-8-14/h1-3,5-6,11,14H,4,7-10,12H2,(H3,20,21)(H,22,23)/t14-/m0/s1

InChIKey:

PNAIELPBQAVLCK-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cc(sc2CNC(=O)C3CCCOCC3)C(=N)N
CACTVS 3.385	NC(=N)c1sc(CNC(=O)[CH]2CCCOCC2)c(c1)c3ccccc3
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1cc(c(s1)CNC(=O)[C@H]2CCCOCC2)c3ccccc3)/N
CACTVS 3.385	NC(=N)c1sc(CNC(=O)[C@H]2CCCOCC2)c(c1)c3ccccc3

Name:

(4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]oxepane-4-carboxamide

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).