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BioLiP

PDB CCD ID: B4I
Number of entries in BioLiP: 1
Chemical formula: C27 H26 Cl2 N2 O6
InChI: InChI=1S/C27H26Cl2N2O6/c28-21-11-20(12-22(29)14-21)25(16-32)37-24-7-4-10-30(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)31(35)36/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16H2,(H,33,34)/t24-,25+,26-/m0/s1
InChIKey: REDPQDQMPNUDEP-NXCFDTQHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(=O)O)C1c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2[C@H](CCCN2Cc3ccc(cc3[N+](=O)[O-])C(=O)O)O[C@H](CO)c4cc(cc(c4)Cl)Cl
CACTVS 3.385OC[C@@H](O[C@H]1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(O)=O)[C@H]1c3ccccc3)c4cc(Cl)cc(Cl)c4
CACTVS 3.385OC[CH](O[CH]1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(O)=O)[CH]1c3ccccc3)c4cc(Cl)cc(Cl)c4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3[N+](=O)[O-])C(=O)O)OC(CO)c4cc(cc(c4)Cl)Cl
Name:4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid
ChEMBL: CHEMBL5183820
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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