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BioLiP

PDB CCD ID: I09
Number of entries in BioLiP: 2
Chemical formula: C27 H33 Cl2 N3 O3
InChI: InChI=1S/C27H33Cl2N3O3/c1-26(2,3)14-22-27(16-30,18-7-9-19(28)10-8-18)23(17-5-4-6-20(29)13-17)24(32-22)25(35)31-12-11-21(34)15-33/h4-10,13,21-24,32-34H,11-12,14-15H2,1-3H3,(H,31,35)/t21-,22-,23-,24+,27-/m0/s1
InChIKey: ZSZGGSIFAMXPIG-CPASSRBFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)NCC[C@@H](CO)O)c2cccc(c2)Cl)(C#N)c3ccc(cc3)Cl
OpenEye OEToolkits 1.7.6CC(C)(C)CC1C(C(C(N1)C(=O)NCCC(CO)O)c2cccc(c2)Cl)(C#N)c3ccc(cc3)Cl
ACDLabs 12.01Clc1cccc(c1)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2
CACTVS 3.370CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2)[C]1(C#N)c3ccc(Cl)cc3)C(=O)NCC[CH](O)CO
CACTVS 3.370CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@@]1(C#N)c3ccc(Cl)cc3)C(=O)NCC[C@H](O)CO
Name:(3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide
ChEMBL: CHEMBL2402573
ZINC: ZINC000096273115
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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