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BioLiP Library

PDB CCD ID: 90X
Number of entries in BioLiP: 2
Chemical formula: C29 H34 Cl2 N4 O6
InChI: InChI=1S/C29H34Cl2N4O6/c30-20-8-9-24(21(31)16-20)41-17-25(36)35-14-4-7-23(35)28(39)34-22(15-19-11-13-32-27(19)38)26(37)29(40)33-12-10-18-5-2-1-3-6-18/h1-3,5-6,8-9,16,19,22-23,26,37H,4,7,10-15,17H2,(H,32,38)(H,33,40)(H,34,39)/t19-,22-,23-,26+/m0/s1
InChIKey: GYPKOWHKPVSQIO-RZOLNQLPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CCNC(=O)[C@@H]([C@H](C[C@@H]2CCNC2=O)NC(=O)[C@@H]3CCCN3C(=O)COc4ccc(cc4Cl)Cl)O
CACTVS 3.385O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH]2CCCN2C(=O)COc3ccc(Cl)cc3Cl)C(=O)NCCc4ccccc4
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CCNC(=O)C(C(CC2CCNC2=O)NC(=O)C3CCCN3C(=O)COc4ccc(cc4Cl)Cl)O
CACTVS 3.385O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CCCN2C(=O)COc3ccc(Cl)cc3Cl)C(=O)NCCc4ccccc4
Name:(S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide;
(2S)-1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-N-[(2S)-3,4-bis(oxidanylidene)-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]pyrrolidine-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)(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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