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BioLiP

PDB CCD ID: 13Q
Number of entries in BioLiP: 1
Chemical formula: C23 H23 Cl2 N O3
InChI: InChI=1S/C23H23Cl2NO3/c24-18-8-6-15(7-9-18)22-20(16-2-1-3-19(25)10-16)11-17(12-21(27)28)23(29)26(22)13-14-4-5-14/h1-3,6-10,14,17,20,22H,4-5,11-13H2,(H,27,28)/t17-,20-,22-/m1/s1
InChIKey: OMAPWASVHLHIRY-NQSCKRDGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)C[CH]1C[CH]([CH](N(CC2CC2)C1=O)c3ccc(Cl)cc3)c4cccc(Cl)c4
CACTVS 3.370OC(=O)C[C@H]1C[C@@H]([C@H](N(CC2CC2)C1=O)c3ccc(Cl)cc3)c4cccc(Cl)c4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C2CC(C(=O)N(C2c3ccc(cc3)Cl)CC4CC4)CC(=O)O
ACDLabs 12.01O=C(O)CC4C(=O)N(CC1CC1)C(c2ccc(Cl)cc2)C(c3cccc(Cl)c3)C4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)[C@H]2C[C@@H](C(=O)N([C@@H]2c3ccc(cc3)Cl)CC4CC4)CC(=O)O
Name:[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
ChEMBL: CHEMBL2177813
ZINC: ZINC000095576270
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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