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BioLiP

PDB CCD ID: 903
Number of entries in BioLiP: 1
Chemical formula: C35 H36 F N3 O9
InChI: InChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m0/s1
InChIKey: RLLAUERCSKPFGD-VMPREFPWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(c(c1)C(=O)OC)C(C(=O)O)(C(=O)O)F)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
CACTVS 3.341COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O)ccc1C(F)(C(O)=O)C(O)=O
CACTVS 3.341COC(=O)c1cc(C[CH](NC(C)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O)ccc1C(F)(C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(F)(C(=O)O)c1c(C(=O)OC)cc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(c(c1)C(=O)OC)C(C(=O)O)(C(=O)O)F)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
Name:2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FLUORO-MALONIC ACID;
RU90395
ChEMBL: CHEMBL357488
DrugBank: DB02432
ZINC: ZINC000024662085
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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