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BioLiP

PDB CCD ID: 0LZ
Number of entries in BioLiP: 2
Chemical formula: C18 H17 Cl F N3 O2
InChI: InChI=1S/C18H17ClFN3O2/c19-14-6-5-12(9-15(14)20)23-18(25)17(24)22-10-16-13-4-2-1-3-11(13)7-8-21-16/h1-6,9,16,21H,7-8,10H2,(H,22,24)(H,23,25)/t16-/m1/s1
InChIKey: REQBBGSBIRNOFT-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCNC2CNC(=O)C(=O)Nc3ccc(c(c3)F)Cl
CACTVS 3.370Fc1cc(NC(=O)C(=O)NC[CH]2NCCc3ccccc23)ccc1Cl
CACTVS 3.370Fc1cc(NC(=O)C(=O)NC[C@H]2NCCc3ccccc23)ccc1Cl
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NCC3c2c(cccc2)CCN3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN[C@@H]2CNC(=O)C(=O)Nc3ccc(c(c3)F)Cl
Name:N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-ylmethyl]ethanediamide
ZINC: ZINC000052913619
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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