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BioLiP

PDB CCD ID: R55
Number of entries in BioLiP: 1
Chemical formula: C33 H39 N5 O4
InChI: InChI=1S/C33H39N5O4/c1-33(2)13-18-38(19-14-33)25-9-10-29(39)26(20-25)30(40)22-5-7-23(8-6-22)31(41)36-27-4-3-15-35-21-28(27)37-32(42)24-11-16-34-17-12-24/h5-12,16-17,20,27-28,35,39H,3-4,13-15,18-19,21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-/m1/s1
InChIKey: YGHLZBJWLNYECG-VSGBNLITSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1(C)CCN(CC1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5
CACTVS 3.341CC1(C)CCN(CC1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[CH]4CCCNC[CH]4NC(=O)c5ccncc5
OpenEye OEToolkits 1.5.0CC1(CCN(CC1)c2ccc(c(c2)C(=O)c3ccc(cc3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5)O)C
ACDLabs 10.04O=C(c1ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3cc(ccc3O)N4CCC(CC4)(C)C
OpenEye OEToolkits 1.5.0CC1(CCN(CC1)c2ccc(c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5)O)C
Name:N-[4-({4-[5-(4,4-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE
ChEMBL: CHEMBL1188712
ZINC: ZINC000014948586
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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