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BioLiP

PDB CCD ID: 89M
Number of entries in BioLiP: 1
Chemical formula: C35 H48 N4 O3
InChI: InChI=1S/C35H48N4O3/c1-2-3-4-5-6-9-22-37-35(41)33(39-34(40)29-16-12-27(24-36)13-17-29)23-26-14-20-31(21-15-26)42-25-30-19-18-28-10-7-8-11-32(28)38-30/h7-8,10-11,14-15,18-21,27,29,33H,2-6,9,12-13,16-17,22-25,36H2,1H3,(H,37,41)(H,39,40)/t27-,29-,33-/m0/s1
InChIKey: ZGUNTZKJIWJKEH-GSZYCOFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCNC(=O)[CH](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[CH]4CC[CH](CN)CC4
ACDLabs 12.01CCCCCCCCNC(=O)C(NC(=O)C1CCC(CC1)CN)Cc2ccc(cc2)OCc4nc3ccccc3cc4
OpenEye OEToolkits 2.0.6CCCCCCCCNC(=O)[C@H](Cc1ccc(cc1)OCc2ccc3ccccc3n2)NC(=O)C4CCC(CC4)CN
CACTVS 3.385CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[C@H]4CC[C@H](CN)CC4
OpenEye OEToolkits 2.0.6CCCCCCCCNC(=O)C(Cc1ccc(cc1)OCc2ccc3ccccc3n2)NC(=O)C4CCC(CC4)CN
Name:Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide
ChEMBL: CHEMBL3752964
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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