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BioLiP

PDB CCD ID: BD2
Number of entries in BioLiP: 1
Chemical formula: C27 H26 N2 O6
InChI: InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24-/m1/s1
InChIKey: SQLYTJZXRRDERK-ISKFKSNPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC3NC(=O)c4ccc(cc4)O)O
ACDLabs 10.04O=C(c1ccccc1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3
CACTVS 3.341Oc1ccc(cc1)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)C(=O)c4ccccc4O
CACTVS 3.341Oc1ccc(cc1)C(=O)N[CH]2CNCCC[CH]2OC(=O)c3ccc(cc3)C(=O)c4ccccc4O
Name:3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZOYL)BENZOATE;
BALANOL ANALOG 2
DrugBank: DB01940
ZINC: ZINC000012501369
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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