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BioLiP

PDB CCD ID: SLH
Number of entries in BioLiP: 1
Chemical formula: C25 H35 N5 O2
InChI: InChI=1S/C25H35N5O2/c31-17-23(13-22-14-26-18-29-22)28-15-24-12-19-6-4-5-7-20(19)16-30(24)25(32)10-11-27-21-8-2-1-3-9-21/h1-3,8-9,14,17-20,23-24,27-28H,4-7,10-13,15-16H2,(H,26,29)/t19-,20-,23-,24+/m0/s1
InChIKey: HCMRRQNNHUOUJM-NVXDSCFRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C[C@H](Cc1[nH]cnc1)NC[C@H]2C[C@@H]3CCCC[C@H]3CN2C(=O)CCNc4ccccc4
ACDLabs 12.01C3C1C(CCCC1)CC(CNC(C=O)Cc2ncnc2)N3C(=O)CCNc4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)NCCC(=O)N2CC3CCCCC3CC2CNC(Cc4cnc[nH]4)C=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)NCCC(=O)N2C[C@@H]3CCCC[C@H]3C[C@@H]2CN[C@@H](Cc4cnc[nH]4)C=O
CACTVS 3.385O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN2C(=O)CCNc4ccccc4
Name:(2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
ZINC: ZINC000584905671
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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