BioLiP

PDB

BioLiP

PDB CCD ID:

BC4

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O S

InChI:

InChI=1S/C11H16N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-10/h1,8-10H,3-7H2,(H2,12,13,14)/t8-,9-,10-/m0/s1

InChIKey:

MGFIEEWTLUFGHD-GUBZILKMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C#CCCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
CACTVS 3.385	O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1
CACTVS 3.385	O=C1N[CH]2CS[CH](CCCCC#C)[CH]2N1
ACDLabs 12.01	O=C1NC2C(SCC2N1)CCCCC#C
OpenEye OEToolkits 1.7.6	C#CCCCCC1C2C(CS1)NC(=O)N2

Name:

(3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one;
biotin acetylene

ChEMBL:

CHEMBL2063403

ZINC:

ZINC000084707038

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).