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BioLiP

PDB CCD ID: GNF
Number of entries in BioLiP: 2
Chemical formula: C25 H32 N4 O3
InChI: InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKey: VFNWTXUFNNOQHD-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)NCCNC(=O)[C@H](CC2CCCCC2)Nc3nc4ccccc4o3
OpenEye OEToolkits 1.5.0COc1ccc(cc1)NCCNC(=O)C(CC2CCCCC2)Nc3nc4ccccc4o3
CACTVS 3.341COc1ccc(NCCNC(=O)[CH](CC2CCCCC2)Nc3oc4ccccc4n3)cc1
CACTVS 3.341COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc3oc4ccccc4n3)cc1
ACDLabs 10.04O=C(NCCNc1ccc(OC)cc1)C(Nc2nc3ccccc3o2)CC4CCCCC4
Name:N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE
ChEMBL: CHEMBL204785
DrugBank: DB07839
ZINC: ZINC000006718425
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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