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BioLiP

PDB CCD ID: R02
Number of entries in BioLiP: 3
Chemical formula: C24 H26 Br N O2
InChI: InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1
InChIKey: ICPGWJRDLWZVKA-WOJBJXKFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=CCN(CC1CC1COc2ccc(cc2)C(=O)c3ccc(cc3)Br)C4CC4
OpenEye OEToolkits 1.5.0C=CC[N@@](C[C@H]1C[C@@H]1COc2ccc(cc2)C(=O)c3ccc(cc3)Br)C4CC4
ACDLabs 10.04Brc1ccc(cc1)C(=O)c4ccc(OCC2CC2CN(C\C=C)C3CC3)cc4
CACTVS 3.341Brc1ccc(cc1)C(=O)c2ccc(OC[CH]3C[CH]3CN(CC=C)C4CC4)cc2
CACTVS 3.341Brc1ccc(cc1)C(=O)c2ccc(OC[C@H]3C[C@@H]3CN(CC=C)C4CC4)cc2
Name:{4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPROPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE
ChEMBL: CHEMBL293005
ZINC: ZINC000013519667
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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