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BioLiP

PDB CCD ID: 89S
Number of entries in BioLiP: 1
Chemical formula: C31 H46 N4 O3
InChI: InChI=1S/C31H46N4O3/c1-2-3-4-5-6-7-18-34-31(37)29(35-30(36)27-12-8-25(22-32)9-13-27)21-24-10-14-28(15-11-24)38-23-26-16-19-33-20-17-26/h10-11,14-17,19-20,25,27,29H,2-9,12-13,18,21-23,32H2,1H3,(H,34,37)(H,35,36)/t25-,27-,29-/m0/s1
InChIKey: ZBCXDUNUUKRQSV-RWPDHJIBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCNC(=O)[CH](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[CH]3CC[CH](CN)CC3
OpenEye OEToolkits 2.0.6CCCCCCCCNC(=O)C(Cc1ccc(cc1)OCc2ccncc2)NC(=O)C3CCC(CC3)CN
CACTVS 3.385CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[C@@H]3CC[C@@H](CN)CC3
ACDLabs 12.01CCCCCCCCNC(=O)C(NC(=O)C1CCC(CN)CC1)Cc2ccc(cc2)OCc3ccncc3
OpenEye OEToolkits 2.0.6CCCCCCCCNC(=O)[C@H](Cc1ccc(cc1)OCc2ccncc2)NC(=O)C3CCC(CC3)CN
Name:Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide
ChEMBL: CHEMBL3753862
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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