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BioLiP

PDB CCD ID: 3A7
Number of entries in BioLiP: 2
Chemical formula: C23 H29 Br N4 O2
InChI: InChI=1S/C23H29BrN4O2/c24-19-7-5-16(6-8-19)23(30)28-13-18-4-2-1-3-17(18)9-22(28)12-26-21(14-29)10-20-11-25-15-27-20/h5-8,11,14-15,17-18,21-22,26H,1-4,9-10,12-13H2,(H,25,27)/t17-,18-,21+,22+/m1/s1
InChIKey: SKLHMRHVVDDIOX-UBBRYJJRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Brc1ccc(cc1)C(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4[nH]cnc4)C=O
ACDLabs 12.01Brc1ccc(cc1)C(=O)N3C(CC2C(CCCC2)C3)CNC(C=O)Cc4cncn4
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4cnc[nH]4)C=O)Br
CACTVS 3.385Brc1ccc(cc1)C(=O)N2C[CH]3CCCC[CH]3C[CH]2CN[CH](Cc4[nH]cnc4)C=O
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)N2CC3CCCCC3CC2CNC(Cc4cnc[nH]4)C=O)Br
Name:(2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
ChEMBL: CHEMBL3402618
ZINC: ZINC000223775894
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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