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BioLiP

PDB CCD ID: 0TX
Number of entries in BioLiP: 8
Chemical formula: C18 H26 Cl N3
InChI: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKey: WHTVZRBIWZFKQO-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCN(CC)CCC[C@H](C)Nc1ccnc2c1ccc(c2)Cl
CACTVS 3.370CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 1.7.6CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl
CACTVS 3.370CCN(CC)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12
ACDLabs 12.01Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
Name:(4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
ChEMBL: CHEMBL250447
ZINC: ZINC000019144231
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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