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BioLiP

PDB CCD ID: RT8
Number of entries in BioLiP: 1
Chemical formula: C24 H28 N4 O2
InChI: InChI=1S/C24H28N4O2/c1-16-6-8-17(9-7-16)23(29)28-22(24(30)27-19-10-12-25-13-11-19)14-18-15-26-21-5-3-2-4-20(18)21/h2-5,10-13,15-17,22,26H,6-9,14H2,1H3,(H,28,29)(H,25,27,30)/t16-,17-,22-/m1/s1
InChIKey: ICFUCABJWQGTGU-DRSNIGMVSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc1ccncc1)C(NC(=O)C2CCC(C)CC2)Cc4c3ccccc3nc4
OpenEye OEToolkits 1.6.1CC1CCC(CC1)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)Nc4ccncc4
CACTVS 3.352C[CH]1CC[CH](CC1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4
OpenEye OEToolkits 1.6.1CC1CCC(CC1)C(=O)N[C@H](Cc2c[nH]c3c2cccc3)C(=O)Nc4ccncc4
CACTVS 3.352C[C@@H]1CC[C@H](CC1)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4
Name:NALPHA-[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]-N-PYRIDIN-4-YL-D-TRYPTOPHANAMIDE
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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