BioLiP

PDB

BioLiP

PDB CCD ID:

JSU

Number of entries in BioLiP:

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-1;;;;+3/p-3/t17-,18-,20-;;;;/m0..../s1

InChIKey:

VZIPCMCWYKDVTP-PCIMLXTCSA-K

SMILES:

Software	SMILES
CACTVS 3.385	[Cl-].[Cl-].[Cl-].[Rh+3].CC1=C(C)C(=C(C)[C-]1CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C
OpenEye OEToolkits 2.0.7	CC12=C3([Rh+3]145([C-]2(C4(=C53C)C)CCNC(=O)CCCCC6C7C(CS6)NC(=O)N7)([Cl-])([Cl-])[Cl-])C
CACTVS 3.385	[Cl-].[Cl-].[Cl-].[Rh+3].CC1=C(C)C(=C(C)[C-]1CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)C
OpenEye OEToolkits 2.0.7	CC12=C3([Rh+3]145([C-]2(C4(=C53C)C)CCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)([Cl-])([Cl-])[Cl-])C

Name:

trichloro((3~{a}~{S},4~{S},6~{a}~{R})-4-[(5~{R})-5-oxidanyl-5-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ylidene)ethylamino]pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one)rhodium(3+)

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).