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BioLiP Library

PDB CCD ID: 7J0
Number of entries in BioLiP: 28
Chemical formula: C33 H40 N4 O5
InChI: InChI=1S/C33H40N4O5/c1-42-23-29(32(40)34-22-26-15-10-14-25-13-6-7-16-27(25)26)36-33(41)28(21-31(39)37-19-8-3-9-20-37)35-30(38)18-17-24-11-4-2-5-12-24/h2,4-7,10-16,28-29H,3,8-9,17-23H2,1H3,(H,34,40)(H,35,38)(H,36,41)/t28-,29-/m0/s1
InChIKey: WFBJQCJVXAHYAP-VMPREFPWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC[C@H](NC(=O)[C@H](CC(=O)N1CCCCC1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
CACTVS 3.385COC[CH](NC(=O)[CH](CC(=O)N1CCCCC1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
OpenEye OEToolkits 2.0.6COCC(C(=O)NCc1cccc2c1cccc2)NC(=O)C(CC(=O)N3CCCCC3)NC(=O)CCc4ccccc4
OpenEye OEToolkits 2.0.6COC[C@@H](C(=O)NCc1cccc2c1cccc2)NC(=O)[C@H](CC(=O)N3CCCCC3)NC(=O)CCc4ccccc4
ACDLabs 12.01C(=O)(CCc1ccccc1)NC(CC(=O)N2CCCCC2)C(=O)NC(COC)C(=O)NCc3c4c(ccc3)cccc4
Name:(2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-piperidin-1-yl-butanamide
ChEMBL: CHEMBL4779742
ZINC: ZINC000584905461
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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