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BioLiP

PDB CCD ID: 35T
Number of entries in BioLiP: 8
Chemical formula: C29 H34 Cl2 N2 O5 S
InChI: InChI=1S/C29H34Cl2N2O5S/c1-29(17-26(34)35)16-24(21-5-4-6-23(31)15-21)27(20-9-11-22(30)12-10-20)33(28(29)36)25(19-7-8-19)18-39(37,38)32-13-2-3-14-32/h4-6,9-12,15,19,24-25,27H,2-3,7-8,13-14,16-18H2,1H3,(H,34,35)/t24-,25-,27-,29-/m1/s1
InChIKey: JHVUPAFRBHMUAB-GCMXZSHTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O)(=O)N2CCCC2)C3CC3)c4ccc(cc4)Cl)c5cccc(c5)Cl)CC(=O)O
CACTVS 3.385C[C]1(C[CH]([CH](N([CH](C[S](=O)(=O)N2CCCC2)C3CC3)C1=O)c4ccc(Cl)cc4)c5cccc(Cl)c5)CC(O)=O
CACTVS 3.385C[C@@]1(C[C@@H]([C@H](N([C@H](C[S](=O)(=O)N2CCCC2)C3CC3)C1=O)c4ccc(Cl)cc4)c5cccc(Cl)c5)CC(O)=O
ACDLabs 12.01O=S(=O)(N1CCCC1)CC(N4C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C4c3ccc(Cl)cc3)C5CC5
OpenEye OEToolkits 1.7.6CC1(CC(C(N(C1=O)C(CS(=O)(=O)N2CCCC2)C3CC3)c4ccc(cc4)Cl)c5cccc(c5)Cl)CC(=O)O
Name:{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(pyrrolidin-1-ylsulfonyl)ethyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
ChEMBL: CHEMBL3125521
ZINC: ZINC000103243835
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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