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BioLiP

PDB CCD ID: E2X
Number of entries in BioLiP: 1
Chemical formula: C19 H23 Cl N4 O
InChI: InChI=1S/C19H23ClN4O/c20-14-9-17-18(10-15(14)21)25-19-12-23-7-5-16(19)24(17)8-2-4-13-3-1-6-22-11-13/h5,7,9-10,12-13,22H,1-4,6,8,11,21H2/t13-/m0/s1
InChIKey: BAZHJGICWCQPTH-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cncc2c1N(c3cc(c(cc3O2)N)Cl)CCC[C@@H]4CCCNC4
CACTVS 3.385Nc1cc2Oc3cnccc3N(CCC[CH]4CCCNC4)c2cc1Cl
OpenEye OEToolkits 2.0.7c1cncc2c1N(c3cc(c(cc3O2)N)Cl)CCCC4CCCNC4
CACTVS 3.385Nc1cc2Oc3cnccc3N(CCC[C@@H]4CCCNC4)c2cc1Cl
Name:7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazin-8-amine
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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