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BioLiP

PDB CCD ID: SXC
Number of entries in BioLiP: 2
Chemical formula: C21 H27 Br N O5 P Pd S2
InChI: InChI=1S/C21H27NO5PS2.BrH.Pd/c1-4-26-28(25,27-21-9-7-20(8-10-21)22(23)24)11-5-6-17-12-18(15-29-2)14-19(13-17)16-30-3;;/h7-10,12-13H,4-6,11,15-16H2,1-3H3;1H;/q;;+3/p-1/t28-;;/m1../s1
InChIKey: UQJAYMPWLMSAFV-QDSLRZTOSA-M
SMILES:
SoftwareSMILES
CACTVS 3.341CCO[P@](=O)(CCCc1cc2C[S@@+](C)[Pd@@]3(Br)[S@+](C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c4ccc(OP(=O)(OCC)CCCc1cc2c3c(c1)C[S+](C)[Pd]3(Br)[S+](C2)C)cc4
OpenEye OEToolkits 1.5.0CCOP(=O)(CCCc1cc2c3c(c1)C[S+]([Pd]3([S+](C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-]
CACTVS 3.341CCO[P](=O)(CCCc1cc2C[S+](C)[Pd]3(Br)[S+](C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCO[P@](=O)(CCCc1cc2c3c(c1)C[S@+]([Pd]3([S@@+](C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-]
Name:bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+);
ethyl 4-nitrophenyl P-[3-(4-(bromopallado)-1,3-bis[(methylthio)methyl]-phenyl)propyl]phosphonate
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)(download the PDF file).
  • 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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