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BioLiP

PDB CCD ID: 8T5
Number of entries in BioLiP: 2
Chemical formula: C36 H42 Cl N5 O7
InChI: InChI=1S/C36H42ClN5O7/c1-21(43)38-27(20-23-6-2-3-8-26(23)37)31(44)40-19-5-16-36(40)17-15-25-11-13-28(42(25)35(36)49)32(45)39-18-4-7-22-9-10-24-12-14-29(34(47)48)41(24)33(46)30(22)39/h2-3,6,8-10,15,17,22,24-25,27-30H,4-5,7,11-14,16,18-20H2,1H3,(H,38,43)(H,47,48)/t22-,24+,25+,27+,28+,29+,30+,36-/m1/s1
InChIKey: AUFUXWKTWJYSIS-IRUNZWHTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4C3=O)C(=O)N5CCCC6C5C(=O)N7C(CCC7C(=O)O)C=C6
CACTVS 3.385CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CCC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(O)=O
CACTVS 3.385CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CCC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CCC[C@H]6[C@H]5C(=O)N7[C@H](CC[C@H]7C(=O)O)C=C6
Name:(1~{S},4~{S},7~{R},10~{R})-14-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-3,14-diazatricyclo[8.4.0.0^{3,7}]tetradec-8-ene-4-carboxylic acid
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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