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BioLiP

PDB CCD ID: BH7
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2
ACDLabs 10.04O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCCC(=O)O
OpenEye OEToolkits 1.5.0C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2
CACTVS 3.341OC(=O)CCCCCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.341OC(=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, Peter L 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).

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