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BioLiP

PDB CCD ID: 897
Number of entries in BioLiP: 1
Chemical formula: C26 H38 N4 O3
InChI: InChI=1S/C26H38N4O3/c1-18(2)30(13-10-24(31)29-26(5,6)7)25(32)21-14-19(3)15-23(16-21)33-17-20(4)28-22-8-11-27-12-9-22/h8-9,11-12,14-16,18,20H,10,13,17H2,1-7H3,(H,27,28)(H,29,31)/t20-/m0/s1
InChIKey: VAFVRMZHAGPYIT-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](COc1cc(C)cc(c1)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C)Nc2ccncc2
CACTVS 3.341C[C@@H](COc1cc(C)cc(c1)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C)Nc2ccncc2
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C
ACDLabs 10.04O=C(NC(C)(C)C)CCN(C(=O)c2cc(OCC(Nc1ccncc1)C)cc(c2)C)C(C)C
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)OCC(C)Nc2ccncc2)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C
Name:N-[3-(TERT-BUTYLAMINO)-3-OXOPROPYL]-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
ZINC: ZINC000016052546
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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