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BioLiP

PDB CCD ID: 853
Number of entries in BioLiP: 1
Chemical formula: C33 H35 N3 O7
InChI: InChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29-/m0/s1
InChIKey: CEKLBQMULVLLTD-VMPREFPWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(CC(O)=O)c(c1)C(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(c(c1)C(=O)O)CC(=O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(c(c1)C(=O)O)CC(=O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
CACTVS 3.341CC(=O)N[CH](Cc1ccc(CC(O)=O)c(c1)C(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
ACDLabs 10.04O=C(O)c1cc(ccc1CC(=O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
Name:5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID;
RU85053
ChEMBL: CHEMBL432359
DrugBank: DB03712
ZINC: ZINC000014880878
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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