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BioLiP

PDB CCD ID: U5Y
Number of entries in BioLiP: 28
Chemical formula: C39 H39 F N4 O5
InChI: InChI=1S/C39H39FN4O5/c40-32-13-5-4-11-29(32)25-41-38(47)33-23-27-15-18-30(19-16-27)49-31-12-6-8-26(22-31)17-20-36(45)42-34(39(48)43-33)24-37(46)44-21-7-14-35(44)28-9-2-1-3-10-28/h1-6,8-13,15-16,18-19,22,33-35H,7,14,17,20-21,23-25H2,(H,41,47)(H,42,45)(H,43,48)/t33-,34-,35+/m0/s1
InChIKey: GSMYFOQUVZHNEZ-PUPDPRJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCCN2C(=O)CC3C(=O)NC(Cc4ccc(cc4)Oc5cccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6F
CACTVS 3.385Fc1ccccc1CNC(=O)[C@@H]2Cc3ccc(Oc4cccc(CCC(=O)N[C@@H](CC(=O)N5CCC[C@@H]5c6ccccc6)C(=O)N2)c4)cc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2CCCN2C(=O)C[C@H]3C(=O)N[C@@H](Cc4ccc(cc4)Oc5cccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6F
CACTVS 3.385Fc1ccccc1CNC(=O)[CH]2Cc3ccc(Oc4cccc(CCC(=O)N[CH](CC(=O)N5CCC[CH]5c6ccccc6)C(=O)N2)c4)cc3
ACDLabs 12.01C2(CCc1cccc(c1)Oc6ccc(CC(NC(C(N2)CC(N4CCCC4c3ccccc3)=O)=O)C(=O)NCc5c(F)cccc5)cc6)=O
Name:(12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide
ChEMBL: CHEMBL5069975
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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