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BioLiP Library

PDB CCD ID: UTF
Number of entries in BioLiP: 2
Chemical formula: C43 H58 N6 O8
InChI: InChI=1S/C43H58N6O8/c1-28-39(53)44-23-11-8-16-33(42(56)57)47-36(51)26-43(21-9-10-22-43)27-37(52)48-34(40(54)45-28)24-30-17-19-32(20-18-30)46-41(55)38(31-14-6-3-7-15-31)49-35(50)25-29-12-4-2-5-13-29/h2,4-5,12-13,17-20,28,31,33-34,38H,3,6-11,14-16,21-27H2,1H3,(H,44,53)(H,45,54)(H,46,55)(H,47,51)(H,48,52)(H,49,50)(H,56,57)/t28-,33+,34+,38+/m1/s1
InChIKey: LUYWYJLWEKKDHF-GNAOABQFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H](NC(=O)Cc3ccccc3)C4CCCCC4)cc2)NC(=O)CC5(CCCC5)CC(=O)N[C@@H](CCCCNC1=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H]1C(=O)NCCCC[C@H](NC(=O)CC2(CCCC2)CC(=O)N[C@H](C(=O)N1)Cc3ccc(cc3)NC(=O)[C@H](C4CCCCC4)NC(=O)Cc5ccccc5)C(=O)O
CACTVS 3.385C[CH]1NC(=O)[CH](Cc2ccc(NC(=O)[CH](NC(=O)Cc3ccccc3)C4CCCCC4)cc2)NC(=O)CC5(CCCC5)CC(=O)N[CH](CCCCNC1=O)C(O)=O
OpenEye OEToolkits 2.0.7CC1C(=O)NCCCCC(NC(=O)CC2(CCCC2)CC(=O)NC(C(=O)N1)Cc3ccc(cc3)NC(=O)C(C4CCCCC4)NC(=O)Cc5ccccc5)C(=O)O
Name:(9~{S},12~{R},19~{S})-9-[[4-[[(2~{S})-2-cyclohexyl-2-(2-phenylethanoylamino)ethanoyl]amino]phenyl]methyl]-12-methyl-7,10,13,21-tetrakis(oxidanylidene)-8,11,14,20-tetrazaspiro[4.17]docosane-19-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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