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BioLiP

PDB CCD ID: B1L
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N2 O5
InChI: InChI=1S/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/t17-,18-/m1/s1
InChIKey: FZJQHARRQUNVGZ-QZTJIDSGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)C(=O)N[CH]2CNCCC[CH]2OC(=O)c3ccc(O)cc3
CACTVS 3.341Oc1ccc(cc1)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC2CNCCCC2OC(=O)c3ccc(cc3)O)O
ACDLabs 10.04O=C(OC2CCCNCC2NC(=O)c1ccc(O)cc1)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)O)O
Name:3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-HYDROXYBENZOATE;
BALANOL ANALOG 1
DrugBank: DB02611
ZINC: ZINC000003936634
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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