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BioLiP

PDB CCD ID: BN6
Number of entries in BioLiP: 1
Chemical formula: C35 H52 N6 O9
InChI: InChI=1S/C35H52N6O9/c1-21(2)20-50-35(49)39-28(24-9-5-3-6-10-24)31(44)40-41(19-23-15-16-23)34(48)37-26(17-22-13-14-22)30(43)32(45)36-18-27(42)38-29(33(46)47)25-11-7-4-8-12-25/h4,7-8,11-12,21-24,26,28-30,43H,3,5-6,9-10,13-20H2,1-2H3,(H,36,45)(H,37,48)(H,38,42)(H,39,49)(H,40,44)(H,46,47)/t26-,28-,29-,30+/m0/s1
InChIKey: PLFWZBVXDUFZCY-ZVVXMFRTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)COC(=O)N[CH](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[CH](CC3CC3)[CH](O)C(=O)NCC(=O)N[CH](C(O)=O)c4ccccc4
CACTVS 3.341CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](CC3CC3)[C@@H](O)C(=O)NCC(=O)N[C@H](C(O)=O)c4ccccc4
OpenEye OEToolkits 1.5.0CC(C)COC(=O)NC(C1CCCCC1)C(=O)NN(CC2CC2)C(=O)NC(CC3CC3)C(C(=O)NCC(=O)NC(c4ccccc4)C(=O)O)O
OpenEye OEToolkits 1.5.0CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](CC3CC3)[C@H](C(=O)NCC(=O)N[C@@H](c4ccccc4)C(=O)O)O
ACDLabs 10.04O=C(NC(C(O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)CC2CC2)N(NC(=O)C(NC(=O)OCC(C)C)C3CCCCC3)CC4CC4
Name:(2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL)-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18-OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID
ZINC: ZINC000058650107
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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