BioLiP

PDB

BioLiP

PDB CCD ID:

ZOF

Number of entries in BioLiP:

Chemical formula:

C16 H28 N4 O3 S

InChI:

InChI=1S/C16H28N4O3S/c17-16-19-11-10-24-12(15(11)20-16)6-3-4-7-13(21)18-9-5-1-2-8-14(22)23/h11-12,15H,1-10H2,(H,18,21)(H,22,23)(H3,17,19,20)/t11-,12-,15-/m0/s1

InChIKey:

IAJKFHSLWUNBII-HUBLWGQQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCCCCNC(=O)CCCC[CH]1SC[CH]2NC(=N)N[CH]12
ACDLabs 12.01	O=C(O)CCCCCNC(=O)CCCCC1SCC2NC(=[N@H])NC12
CACTVS 3.385	OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12
OpenEye OEToolkits 1.7.6	C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)O)NC(=N)N2
OpenEye OEToolkits 1.7.6	[H]/N=C/1\N[C@H]2CS[C@H]([C@H]2N1)CCCCC(=O)NCCCCCC(=O)O

Name:

6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid

ZINC:

ZINC000034054957

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).