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BioLiP

PDB CCD ID: 541
Number of entries in BioLiP: 2
Chemical formula: C25 H27 N3 O4
InChI: InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](N1CC[C](C)(C1=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2n1)COc3ccc(cc3)C4(CCN(C4=O)C(C)C(=O)NO)C
CACTVS 3.341C[C@@H](N1CC[C@](C)(C1=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2n1)COc3ccc(cc3)[C@@]4(CCN(C4=O)[C@H](C)C(=O)NO)C
ACDLabs 10.04O=C(NO)C(N4C(=O)C(c3ccc(OCc1c2ccccc2nc(c1)C)cc3)(C)CC4)C
Name:(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE
ChEMBL: CHEMBL148169
DrugBank: DB07145
ZINC: ZINC000003820969
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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