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BioLiP

PDB CCD ID: R69
Number of entries in BioLiP: 2
Chemical formula: C28 H31 N5 O4
InChI: InChI=1S/C28H31N5O4/c1-33(2)21-9-10-25(34)22(16-21)26(35)18-5-7-19(8-6-18)27(36)31-23-4-3-13-30-17-24(23)32-28(37)20-11-14-29-15-12-20/h5-12,14-16,23-24,30,34H,3-4,13,17H2,1-2H3,(H,31,36)(H,32,37)/t23-,24-/m1/s1
InChIKey: NYQLXXDGJNYPPH-DNQXCXABSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)c1ccc(O)c(c1)C(=O)c2ccc(cc2)C(=O)N[CH]3CCCNC[CH]3NC(=O)c4ccncc4
CACTVS 3.341CN(C)c1ccc(O)c(c1)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4
OpenEye OEToolkits 1.5.0CN(C)c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)NC3CCCNCC3NC(=O)c4ccncc4)O
OpenEye OEToolkits 1.5.0CN(C)c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O
ACDLabs 10.04O=C(c1cc(N(C)C)ccc1O)c2ccc(cc2)C(=O)NC4CCCNCC4NC(=O)c3ccncc3
Name:N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE
ChEMBL: CHEMBL1188538
ZINC: ZINC000013607062
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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