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BioLiP Library

PDB CCD ID: R94
Number of entries in BioLiP: 1
Chemical formula: C31 H35 N5 O4
InChI: InChI=1S/C31H35N5O4/c37-28-11-10-24(36-17-2-1-3-18-36)19-25(28)29(38)21-6-8-22(9-7-21)30(39)34-26-5-4-14-33-20-27(26)35-31(40)23-12-15-32-16-13-23/h6-13,15-16,19,26-27,33,37H,1-5,14,17-18,20H2,(H,34,39)(H,35,40)/t26-,27-/m1/s1
InChIKey: VXVVBHZWCMDJPJ-KAYWLYCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)c2cc(ccc2O)N3CCCCC3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5
CACTVS 3.341Oc1ccc(cc1C(=O)c2ccc(cc2)C(=O)N[CH]3CCCNC[CH]3NC(=O)c4ccncc4)N5CCCCC5
ACDLabs 10.04O=C(c1ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3cc(ccc3O)N4CCCCC4
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)c2cc(ccc2O)N3CCCCC3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5
CACTVS 3.341Oc1ccc(cc1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)N5CCCCC5
Name:N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMINO}AZEPAN-3-YL)ISONICOTINAMIDE
ChEMBL: CHEMBL1195612
ZINC: ZINC000014948574
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)(download the PDF file).
  • 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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