BioLiP

PDB

BioLiP

PDB CCD ID:

41M

Number of entries in BioLiP:

Chemical formula:

C16 H29 N5 O3 S

InChI:

InChI=1S/C16H29N5O3S/c17-10(15(18)23)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(24)21-14/h10-12,14H,1-9,17H2,(H2,18,23)(H,19,22)(H2,20,21,24)/t10-,11-,12-,14-/m0/s1

InChIKey:

BFTIPPVTTJTHLM-MNXVOIDGSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCC(C(=O)N)N
OpenEye OEToolkits 1.7.6	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)N)N)NC(=O)N2
CACTVS 3.385	N[CH](CCCCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(N)=O
CACTVS 3.385	N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O
OpenEye OEToolkits 1.7.6	C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)N)N)NC(=O)N2

Name:

N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysinamide;
N-epsilon-Biotinyl-lysine-amid

ZINC:

ZINC000004899883

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).