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BioLiP

PDB CCD ID: SX4
Number of entries in BioLiP: 2
Chemical formula: C18 H18 Br Cl N2 O
InChI: InChI=1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1
InChIKey: JEGGWFHNKPRKTO-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CC2CCCN2C(=O)c3cc(ccc3N)Br)Cl
ACDLabs 10.04O=C(c1cc(Br)ccc1N)N2CCCC2Cc3ccccc3Cl
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C[C@H]2CCCN2C(=O)c3cc(ccc3N)Br)Cl
CACTVS 3.341Nc1ccc(Br)cc1C(=O)N2CCC[CH]2Cc3ccccc3Cl
CACTVS 3.341Nc1ccc(Br)cc1C(=O)N2CCC[C@@H]2Cc3ccccc3Cl
Name:4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline
DrugBank: DB08580
ZINC: ZINC000024978144
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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