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BioLiP

PDB CCD ID: SJF
Number of entries in BioLiP: 1
Chemical formula: C23 H29 Cl2 N3 O5
InChI: InChI=1S/C23H29Cl2N3O5/c24-18-5-4-16(9-19(18)25)33-12-20(30)28-10-14-2-1-3-17(14)21(28)23(32)27-15(11-29)8-13-6-7-26-22(13)31/h4-5,9,13-15,17,21,29H,1-3,6-8,10-12H2,(H,26,31)(H,27,32)/t13-,14-,15-,17-,21-/m0/s1
InChIKey: DSVCEMXKUZHNPU-ICWLNENESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3CCC[CH]3CN2C(=O)COc4ccc(Cl)c(Cl)c4
ACDLabs 12.01O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)COc1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1OCC(=O)N2CC3CCCC3C2C(=O)NC(CC4CCNC4=O)CO)Cl)Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1OCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)Cl)Cl
CACTVS 3.385OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)COc4ccc(Cl)c(Cl)c4
Name:(1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide
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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