SEQ2FUN

BioLiP

PDB CCD ID: 0OD
Number of entries in BioLiP: 5
Chemical formula: C21 H32 Cl3 N3 O2 Rh S
InChI: InChI=1S/C21H32N3O2S.3ClH.Rh/c1-12-13(2)15(4)16(14(12)3)9-10-22-19(25)8-6-5-7-18-20-17(11-27-18)23-21(26)24-20;;;;/h17-18,20H,5-11H2,1-4H3,(H,22,25)(H2,23,24,26);3*1H;/q;;;;+4/p-3/t17-,18-,20-;;;;/m0..../s1
InChIKey: ZUVIAMPSTWXRBZ-PCIMLXTCSA-K
SMILES:
SoftwareSMILES
CACTVS 3.370CC1|2=C|3(C)[C]4(C)C|5(=C1(C)|[Rh+]|2|34|5(Cl)(Cl)Cl)CCNC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NCCc37c4(C)c5(C)c6(C)C3(C)[Rh+]4567(Cl)(Cl)Cl
OpenEye OEToolkits 1.7.6CC12=C3([Rh+]145(C2(=C4(C53C)CCNC(=O)CCCCC6C7C(CS6)NC(=O)N7)C)(Cl)(Cl)Cl)C
CACTVS 3.370CC1|2=C|3(C)[C@@]4(C)C|5(=C1(C)|[Rh+]|2|34|5(Cl)(Cl)Cl)CCNC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67
Name:trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+);
[Cp*(Biot-methylene)RhCl(H2O)2]+
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).