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BioLiP

PDB CCD ID: N2W
Number of entries in BioLiP: 2
Chemical formula: C26 H31 Cl N3 O8 Pt
InChI: InChI=1S/C26H31N3O8.ClH.Pt/c1-33-19-5-12(6-20(34-2)25(19)31)22-14-7-17-18(37-11-36-17)8-15(14)24(16-10-35-26(32)23(16)22)29-21(30)4-3-13(28)9-27;;/h5-8,13,16,22-24,31H,3-4,9-11,27-28H2,1-2H3,(H,29,30);1H;/q;;+1/p-1/t13-,16+,22-,23-,24-;;/m1../s1
InChIKey: UVMRTXMJNLJFNR-JLXFAVSYSA-M
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1c(c(cc(c1)C2C6C(C(c4c2cc3c(OCO3)c4)NC(=O)CCC5CN[Pt](Cl)N5)COC6=O)OC)O
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)NC(=O)CCC6C[NH2][Pt]([NH2]6)Cl)OCO4
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@H]2C(=O)OC5)NC(=O)CC[C@@H]6C[NH2][Pt]([NH2]6)Cl)OCO4
CACTVS 3.385COc1cc(cc(OC)c1O)[C@H]2[C@H]3[C@H](COC3=O)[C@H](NC(=O)CC[C@H]4N|[Pt](|NC4)Cl)c5cc6OCOc6cc25
CACTVS 3.385COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](NC(=O)CC[CH]4N|[Pt](|NC4)Cl)c5cc6OCOc6cc25
Name:chloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
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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