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BioLiP

PDB CCD ID: NRJ
Number of entries in BioLiP: 1
Chemical formula: C28 H28 Cl N5 O5
InChI: InChI=1S/C28H28ClN5O5/c1-38-27(36)31-19-10-11-20-21(15-19)32-25(35)9-4-2-3-8-23(26-30-16-22(20)33-26)34-13-12-24(39-28(34)37)17-6-5-7-18(29)14-17/h2-3,5-7,10-11,14-16,23-24H,4,8-9,12-13H2,1H3,(H,30,33)(H,31,36)(H,32,35)/b3-2+/t23-,24+/m0/s1
InChIKey: ZRELHZVMHRERCT-KXHVVKIWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc-2c(c1)NC(=O)CC/C=C/C[C@@H](c3[nH]cc2n3)N4CC[C@@H](OC4=O)c5cccc(c5)Cl
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)CC/C=C/C[C@H](N3CC[C@@H](OC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1
ACDLabs 12.01c3cc(cc4NC(CCC=CCC(N1C(OC(CC1)c2cccc(Cl)c2)=O)c5nc(c34)cn5)=O)NC(OC)=O
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc-2c(c1)NC(=O)CCC=CCC(c3[nH]cc2n3)N4CCC(OC4=O)c5cccc(c5)Cl
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)CCC=CC[CH](N3CC[CH](OC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1
Name:methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
ChEMBL: CHEMBL4515523
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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