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BioLiP

PDB CCD ID: 5ST
Number of entries in BioLiP: 1
Chemical formula: C29 H34 N4 O3
InChI: InChI=1S/C29H34N4O3/c1-36-29(35)32-25-13-11-22(12-14-25)24-15-16-31-26(18-24)27(17-20-5-3-2-4-6-20)33-28(34)23-9-7-21(19-30)8-10-23/h2-6,11-16,18,21,23,27H,7-10,17,19,30H2,1H3,(H,32,35)(H,33,34)/t21-,23-,27-/m0/s1
InChIKey: YAJFVXIHHOXQOV-MYIHVTGJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)C4CCC(CC4)CN
OpenEye OEToolkits 2.0.4COC(=O)Nc1ccc(cc1)c2ccnc(c2)C(Cc3ccccc3)NC(=O)C4CCC(CC4)CN
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)[CH]4CC[CH](CN)CC4
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)[C@H]4CC[C@H](CN)CC4
Name:methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
ChEMBL: CHEMBL3781788
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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