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BioLiP

PDB CCD ID: 3D2
Number of entries in BioLiP: 2
Chemical formula: C18 H24 N4 O
InChI: InChI=1S/C18H24N4O/c19-9-2-1-8-17(18(20)23)22-12-14-5-3-6-15(11-14)16-7-4-10-21-13-16/h3-7,10-11,13,17,22H,1-2,8-9,12,19H2,(H2,20,23)/t17-/m0/s1
InChIKey: HSVQHUWOLRPWEF-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2cccnc2)CNC(CCCCN)C(=O)N
ACDLabs 12.01O=C(N)C(NCc2cc(c1cccnc1)ccc2)CCCCN
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2cccnc2)CN[C@@H](CCCCN)C(=O)N
CACTVS 3.385NCCCC[CH](NCc1cccc(c1)c2cccnc2)C(N)=O
CACTVS 3.385NCCCC[C@H](NCc1cccc(c1)c2cccnc2)C(N)=O
Name:N~2~-[3-(pyridin-3-yl)benzyl]-L-lysinamide
ZINC: ZINC000230471048
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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