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BioLiP

PDB CCD ID: NU2
Number of entries in BioLiP: 1
Chemical formula: C27 H34 N4 O5
InChI: InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
InChIKey: PLVGDGRBPMVYPB-FDUHJNRSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C)C1C(=O)NC(C(=O)N1C(c2coc(n2)C)C(=O)N3CCOCC3)C4Cc5ccccc5C4
CACTVS 3.385CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c3coc(C)n3)C(=O)[C@H](NC1=O)C4Cc5ccccc5C4
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](c2coc(n2)C)C(=O)N3CCOCC3)C4Cc5ccccc5C4
CACTVS 3.385CC[CH](C)[CH]1N([CH](C(=O)N2CCOCC2)c3coc(C)n3)C(=O)[CH](NC1=O)C4Cc5ccccc5C4
Name:(3~{R},6~{R})-6-[(2~{S})-butan-2-yl]-3-(2,3-dihydro-1~{H}-inden-2-yl)-1-[(1~{R})-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxidanylidene-ethyl]piperazine-2,5-dione
ChEMBL: CHEMBL429736
DrugBank: DB11818
ZINC: ZINC000006718496
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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