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BioLiP

PDB CCD ID: SQ3
Number of entries in BioLiP: 1
Chemical formula: C23 H29 Cl2 N3 O5
InChI: InChI=1S/C23H29Cl2N3O5/c1-23(2)15-9-28(18(30)11-33-17-4-3-13(24)8-16(17)25)20(19(15)23)22(32)27-14(10-29)7-12-5-6-26-21(12)31/h3-4,8,12,14-15,19-20,29H,5-7,9-11H2,1-2H3,(H,26,31)(H,27,32)/t12-,14-,15-,19-,20-/m0/s1
InChIKey: GDZSJNGXWJGQFB-ZUHDPNGNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)COc3ccc(cc3Cl)Cl)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)C
CACTVS 3.385CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)COc4ccc(Cl)cc4Cl
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)COc3ccc(cc3Cl)Cl)C(=O)NC(CC4CCNC4=O)CO)C
ACDLabs 12.01CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)COc1ccc(Cl)cc1Cl
CACTVS 3.385CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)COc4ccc(Cl)cc4Cl
Name:(1R,2S,5S)-3-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-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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