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BioLiP Library

PDB CCD ID: A1D5D
Number of entries in BioLiP: 1
Chemical formula: C38 H49 N5 O2
InChI: InChI=1S/C38H49N5O2/c1-29(19-22-39)27-38(2,3)28-41-36(44)35(26-32-16-11-15-31-14-7-8-18-34(31)32)42-37(45)43(24-20-30-12-5-4-6-13-30)25-21-33-17-9-10-23-40-33/h4-18,23,29,35H,19-22,24-28,39H2,1-3H3,(H,41,44)(H,42,45)/t29-,35+/m1/s1
InChIKey: MZKKCMXXGCRPGX-UYHPJTEGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CCN)CC(C)(C)CNC(=O)C(Cc1cccc2c1cccc2)NC(=O)N(CCc3ccccc3)CCc4ccccn4
OpenEye OEToolkits 2.0.7C[C@H](CCN)CC(C)(C)CNC(=O)[C@H](Cc1cccc2c1cccc2)NC(=O)N(CCc3ccccc3)CCc4ccccn4
CACTVS 3.385C[C@H](CCN)CC(C)(C)CNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N(CCc3ccccc3)CCc4ccccn4
CACTVS 3.385C[CH](CCN)CC(C)(C)CNC(=O)[CH](Cc1cccc2ccccc12)NC(=O)N(CCc3ccccc3)CCc4ccccn4
Name:(2~{S})-~{N}-[(4~{S})-6-azanyl-2,2,4-trimethyl-hexyl]-3-naphthalen-1-yl-2-[[2-phenylethyl(2-pyridin-2-ylethyl)carbamoyl]amino]propanamide;
L797591
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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