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BioLiP

PDB CCD ID: WDC
Number of entries in BioLiP: 2
Chemical formula: C10 H15 Cl N2 O
InChI: InChI=1S/C10H15ClN2O/c1-13(4-5-14)7-8-6-9(12)2-3-10(8)11/h2-3,6,14H,4-5,7,12H2,1H3
InChIKey: IYAVXYPOCJIRMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(CCO)Cc1cc(N)ccc1Cl
OpenEye OEToolkits 2.0.7CN(CCO)Cc1cc(ccc1Cl)N
ACDLabs 12.01Clc1ccc(N)cc1CN(C)CCO
Name:2-{[(5-amino-2-chlorophenyl)methyl](methyl)amino}ethan-1-ol
ZINC: ZINC000037899149
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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