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BioLiP

PDB CCD ID: HUW
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Cl N2 O
InChI: InChI=1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/t11-,12+/m0/s1
InChIKey: GAOPELPOAHCRBF-NWDGAFQWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1c2ccc(Cl)cc2nc3C[C@@H]4C[C@@H](CC(=C4)CCO)c13
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)nc3c(c2N)C4CC(C3)C=C(C4)CCO
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)nc3c(c2N)[C@H]4C[C@@H](C3)C=C(C4)CCO
CACTVS 3.385Nc1c2ccc(Cl)cc2nc3C[CH]4C[CH](CC(=C4)CCO)c13
ACDLabs 12.01Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CCO
Name:HUPRINE W
ZINC: ZINC000095920794
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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