BioLiP

PDB

BioLiP

PDB CCD ID:

BH7

Number of entries in BioLiP:

Chemical formula:

C16 H27 N3 O4 S

InChI:

InChI=1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1

InChIKey:

CMUGHZFPFWNUQT-HUBLWGQQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2
ACDLabs 10.04	O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCCC(=O)O
OpenEye OEToolkits 1.5.0	C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2
CACTVS 3.341	OC(=O)CCCCCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.341	OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12

Name:

E-AMINO BIOTINYL CAPROIC ACID;
6-[5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-PENTANOYLAMINO]-HEXANOIC ACID

DrugBank:

DB03139

ZINC:

ZINC000005185702

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).