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BioLiP

PDB CCD ID: W0W
Number of entries in BioLiP: 1
Chemical formula: C29 H31 Cl2 N3 O6
InChI: InChI=1S/C29H31Cl2N3O6/c1-29(2)22-14-34(24(23(22)29)26(37)33-19(15-35)13-16-11-12-32-25(16)36)27(38)28(39-20-7-3-17(30)4-8-20)40-21-9-5-18(31)6-10-21/h3-10,12,16,19,22-24,28,35H,11,13-15H2,1-2H3,(H,33,37)/t16-,19-,22-,23-,24-/m0/s1
InChIKey: OLPUPELRRWFWGR-MUTMVCIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(Oc3ccc(cc3)Cl)Oc4ccc(cc4)Cl)C(=O)NC(CC5CC=NC5=O)CO)C
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)C(Oc3ccc(cc3)Cl)Oc4ccc(cc4)Cl)C(=O)N[C@@H](C[C@@H]5CC=NC5=O)CO)C
ACDLabs 12.01CC1(C)C2C(C(=O)NC(CC3CC=NC3=O)CO)N(CC21)C(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
CACTVS 3.385CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CC=NC3=O)C(=O)C(Oc4ccc(Cl)cc4)Oc5ccc(Cl)cc5
CACTVS 3.385CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CC=NC3=O)C(=O)C(Oc4ccc(Cl)cc4)Oc5ccc(Cl)cc5
Name:(1R,2S,5S)-3-[bis(4-chlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-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).
  • 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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