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BioLiP

PDB CCD ID: 750
Number of entries in BioLiP: 2
Chemical formula: C40 H47 N5 O7
InChI: InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
InChIKey: KRMYDWCAHQJBOD-HEVIKAOCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC1CCCN(CC1=O)C(=O)Cc2cccc(c2)c3ccccn3)NC(=O)c4cc5cc(ccc5o4)OCCN6CCOCC6
CACTVS 3.341CC(C)C[CH](NC(=O)c1oc2ccc(OCCN3CCOCC3)cc2c1)C(=O)N[CH]4CCCN(CC4=O)C(=O)Cc5cccc(c5)c6ccccn6
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc2cccc(c2)c3ccccn3)NC(=O)c4cc5cc(ccc5o4)OCCN6CCOCC6
CACTVS 3.341CC(C)C[C@H](NC(=O)c1oc2ccc(OCCN3CCOCC3)cc2c1)C(=O)N[C@H]4CCCN(CC4=O)C(=O)Cc5cccc(c5)c6ccccn6
ACDLabs 10.04O=C3CN(C(=O)Cc2cccc(c1ncccc1)c2)CCCC3NC(=O)C(NC(=O)c6oc5c(cc(OCCN4CCOCC4)cc5)c6)CC(C)C
Name:5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE
ChEMBL: CHEMBL284939
ZINC: ZINC000029206469
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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