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BioLiP

PDB CCD ID: 8TB
Number of entries in BioLiP: 5
Chemical formula: C36 H42 Cl N5 O7
InChI: InChI=1S/C36H42ClN5O7/c1-20-18-29(34(47)48)42-27(20)10-8-22-13-17-39(30(22)33(42)46)32(45)28-11-9-24-12-15-36(35(49)41(24)28)14-5-16-40(36)31(44)26(38-21(2)43)19-23-6-3-4-7-25(23)37/h3-4,6-8,10,12,15,20,22,24,26-30H,5,9,11,13-14,16-19H2,1-2H3,(H,38,43)(H,47,48)/t20-,22+,24+,26+,27+,28+,29+,30+,36-/m1/s1
InChIKey: FZILKQWAXMUHKU-PKMCVEQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CC(N2C1C=CC3CCN(C3C2=O)C(=O)C4CCC5N4C(=O)C6(CCCN6C(=O)C(Cc7ccccc7Cl)NC(=O)C)C=C5)C(=O)O
CACTVS 3.385C[CH]1C[CH](N2[CH]1C=C[CH]3CCN([CH]3C2=O)C(=O)[CH]4CC[CH]5C=C[C]6(CCCN6C(=O)[CH](Cc7ccccc7Cl)NC(C)=O)C(=O)N45)C(O)=O
CACTVS 3.385C[C@@H]1C[C@H](N2[C@H]1C=C[C@H]3CCN([C@@H]3C2=O)C(=O)[C@@H]4CC[C@H]5C=C[C@]6(CCCN6C(=O)[C@H](Cc7ccccc7Cl)NC(C)=O)C(=O)N45)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H]1C[C@H](N2[C@H]1C=C[C@H]3CCN([C@@H]3C2=O)C(=O)[C@@H]4CC[C@@H]5N4C(=O)[C@@]6(CCCN6C(=O)[C@H](Cc7ccccc7Cl)NC(=O)C)C=C5)C(=O)O
Name:(3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(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-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-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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