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BioLiP Library

PDB CCD ID: 759
Number of entries in BioLiP: 10
Chemical formula: C49 H62 Cl N9 O8 S2
InChI: InChI=1S/C49H62ClN9O8S2/c1-28-30(3)69-48-41(28)42(33-12-14-35(50)15-13-33)54-37(45-57-56-31(4)59(45)48)23-39(61)51-16-17-65-18-19-66-20-21-67-26-40(62)55-44(49(5,6)7)47(64)58-25-36(60)22-38(58)46(63)52-24-32-8-10-34(11-9-32)43-29(2)53-27-68-43/h8-15,36-38,44,53,60H,16-27H2,1-7H3,(H,51,61)(H,52,63)(H,55,62)/t36-,37+,38+,44-/m1/s1
InChIKey: HJITZUXCPZGZPX-PYNGZGNASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)NCc5ccc(cc5)C6=C(NCS6)C)O)C(C)(C)C)c7ccc(cc7)Cl)C
OpenEye OEToolkits 2.0.5Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCOCCOCCOCC(=O)NC(C(=O)N4CC(CC4C(=O)NCc5ccc(cc5)C6=C(NCS6)C)O)C(C)(C)C)c7ccc(cc7)Cl)C
CACTVS 3.385CC1=C(SCN1)c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)COCCOCCOCCNC(=O)C[CH]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)C(C)(C)C)cc2
CACTVS 3.385CC1=C(SCN1)c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)C(C)(C)C)cc2
Name:(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-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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