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BioLiP

PDB CCD ID: M6Y
Number of entries in BioLiP: 28
Chemical formula: C29 H31 F2 N5 O5
InChI: InChI=1S/C29H31F2N5O5/c1-17-13-24(35-41-17)29(40)34-23(15-26(37)36-12-6-9-25(36)19-7-4-3-5-8-19)28(39)33-18(2)27(38)32-16-20-10-11-21(30)14-22(20)31/h3-5,7-8,10-11,13-14,18,23,25H,6,9,12,15-16H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)/t18-,23-,25+/m0/s1
InChIKey: ZUCKFGZJAOBNRP-VVMVZBAXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)NC(CC(=O)N2CCCC2c3ccccc3)C(=O)NC(C)C(=O)NCc4ccc(cc4F)F
CACTVS 3.385C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccccc2)NC(=O)c3cc(C)on3)C(=O)NCc4ccc(F)cc4F
ACDLabs 12.01c1c(onc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O)C)=O)CC(N4CCCC4c3ccccc3)=O)C
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c3ccccc3)C(=O)N[C@@H](C)C(=O)NCc4ccc(cc4F)F
CACTVS 3.385C[CH](NC(=O)[CH](CC(=O)N1CCC[CH]1c2ccccc2)NC(=O)c3cc(C)on3)C(=O)NCc4ccc(F)cc4F
Name:N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
ChEMBL: CHEMBL4518171
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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