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BioLiP

PDB CCD ID: EG5
Number of entries in BioLiP: 1
Chemical formula: C35 H40 Cl N5 O7
InChI: InChI=1S/C35H40ClN5O7/c1-20(42)37-26(19-22-5-2-3-6-25(22)36)30(43)39-17-4-15-35(39)16-13-24-9-11-27(41(24)34(35)48)31(44)38-18-14-21-7-8-23-10-12-28(33(46)47)40(23)32(45)29(21)38/h2-3,5-8,13,16,21,23-24,26-29H,4,9-12,14-15,17-19H2,1H3,(H,37,42)(H,46,47)/t21-,23-,24-,26-,27-,28+,29-,35+/m0/s1
InChIKey: AYDUPBNKBXOHLZ-LMFSJQDSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CC[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)N5CC[C@H]6[C@H]5C(=O)N7[C@H](CC[C@@H]7C(=O)O)C=C6
OpenEye OEToolkits 2.0.6CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4C3=O)C(=O)N5CCC6C5C(=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)N5CC[C@@H]6C=C[C@H]7CC[C@@H](N7C(=O)[C@@H]56)C(O)=O
Name:(3~{S},7~{R},10~{R},13~{R})-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-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)(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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