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BioLiP

PDB CCD ID: SVP
Number of entries in BioLiP: 2
Chemical formula: C29 H46 Cl N3 O2 P Pd S
InChI: InChI=1S/C20H38N3O2PS.C9H8.ClH.Pd/c1-19(2,3)26(20(4,5)6)12-11-21-16(24)10-8-7-9-15-17-14(13-27-15)22-18(25)23-17;1-2-6-9-7-4-3-5-8-9;;/h14-15,17H,7-13H2,1-6H3,(H,21,24)(H2,22,23,25);2-5,7-8H,1H2;1H;/t14-,15-,17-;;;/m0.../s1
InChIKey: VFIKYJJBNYQPLX-CRZSKOOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)P(CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(C)(C)C.Cl[Pd]3CC=C3c4ccccc4
OpenEye OEToolkits 1.9.2CC(C)(C)[P](CCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)(C(C)(C)C)[Pd]3(CC=C3c4ccccc4)Cl
CACTVS 3.385CC(C)(C)P(CCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(C)(C)C.Cl[Pd]3CC=C3c4ccccc4
ACDLabs 12.01C4(CCCCC(NCCP(C(C)(C)C)([Pd]1(Cl)CC=C1c2ccccc2)C(C)(C)C)=O)C3NC(=O)NC3CS4
OpenEye OEToolkits 1.9.2CC(C)(C)[P](CCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)(C(C)(C)C)[Pd]3(CC=C3c4ccccc4)Cl
Name:chloro{di-tert-butyl[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-lambda~5~-phosphanyl}(1-phenylprop-1-ene-1,3-diyl-kappa~2~C~1~,C~3~)palladium
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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