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BioLiP

PDB CCD ID: 4YL
Number of entries in BioLiP: 1
Chemical formula: C18 H28 Cl N4 O2
InChI: InChI=1S/C18H27ClN4O2/c1-12-8-22(13(6-20-12)10-25-4)9-17(24)23-11-18(2,3)14-7-21-16(19)5-15(14)23/h5,7,12-13,20H,6,8-11H2,1-4H3/p+1/t12-,13-/m1/s1
InChIKey: CQGZTNZASZVTQR-CHWSQXEVSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@H]1CN([C@H](C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(nc3)Cl)(C)C
CACTVS 3.385COC[CH]1C[NH2+][CH](C)CN1CC(=O)N2CC(C)(C)c3cnc(Cl)cc23
ACDLabs 12.01COCC3C[NH2+]C(C)CN3CC(=O)N2CC(c1c2cc(Cl)nc1)(C)C
OpenEye OEToolkits 1.9.2CC1CN(C(C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(nc3)Cl)(C)C
CACTVS 3.385COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N2CC(C)(C)c3cnc(Cl)cc23
Name:(2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium
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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