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BioLiP

PDB CCD ID: GBW
Number of entries in BioLiP: 3
Chemical formula: C50 H64 N8 O9 S
InChI: InChI=1S/C50H64N8O9S/c1-32-45(68-31-53-32)34-10-8-33(9-11-34)25-52-47(61)41-24-36(59)27-58(41)49(63)46(50(2,3)4)54-44(60)30-67-21-20-66-19-18-56-14-16-57(17-15-56)29-40-42(64-6)22-35(23-43(40)65-7)39-28-55(5)48(62)38-26-51-13-12-37(38)39/h8-13,22-23,26,28,31,36,41,46,59H,14-21,24-25,27,29-30H2,1-7H3,(H,52,61)(H,54,60)
InChIKey: RPMQBLMPGMFXLD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCN4CCN(CC4)Cc5c(cc(cc5OC)C6=CN(C(=O)c7c6ccnc7)C)OC)O
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCN4CCN(CC4)Cc5c(cc(cc5OC)C6=CN(C(=O)c7c6ccnc7)C)OC)O
CACTVS 3.385COc1cc(cc(OC)c1CN2CCN(CCOCCOCC(=O)NC(C(=O)N3CC(O)CC3C(=O)NCc4ccc(cc4)c5scnc5C)C(C)(C)C)CC2)C6=CN(C)C(=O)c7cnccc67
Name:(2~{S},4~{S})-1-[(2~{S})-2-[2-[2-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxidanylidene-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
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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