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BioLiP

PDB CCD ID: EX6
Number of entries in BioLiP: 2
Chemical formula: C27 H28 Cl2 N2 O4
InChI: InChI=1S/C27H28Cl2N2O4/c28-21-11-20(12-22(29)14-21)25(16-32)35-24-7-4-10-31(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)30/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16,30H2,(H,33,34)/t24-,25+,26-/m0/s1
InChIKey: WIHIMICVVOCQNM-NXCFDTQHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3N)C(=O)O)OC(CO)c4cc(cc(c4)Cl)Cl
CACTVS 3.385Nc1cc(ccc1CN2CCC[CH](O[CH](CO)c3cc(Cl)cc(Cl)c3)[CH]2c4ccccc4)C(O)=O
CACTVS 3.385Nc1cc(ccc1CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2[C@H](CCCN2Cc3ccc(cc3N)C(=O)O)O[C@H](CO)c4cc(cc(c4)Cl)Cl
ACDLabs 12.01Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2N)C(=O)O)C1c1ccccc1
Name:3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid
ChEMBL: CHEMBL5188380
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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