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BioLiP

PDB CCD ID: A1AAM
Number of entries in BioLiP: 2
Chemical formula: C27 H34 N4 O5
InChI: InChI=1S/C27H34N4O5/c32-25(33)23(19-7-9-28-15-19)13-17-3-1-5-21(11-17)30-27(36)31-22-6-2-4-18(12-22)14-24(26(34)35)20-8-10-29-16-20/h1-6,11-12,19-20,23-24,28-29H,7-10,13-16H2,(H,32,33)(H,34,35)(H2,30,31,36)/t19-,20-,23-,24-/m0/s1
InChIKey: HICCAHJBPZUBFA-TZYAJKAJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH](Cc1cccc(NC(=O)Nc2cccc(C[CH]([CH]3CCNC3)C(O)=O)c2)c1)[CH]4CCNC4
ACDLabs 12.01O=C(O)C(Cc1cc(ccc1)NC(=O)Nc1cc(CC(C2CCNC2)C(=O)O)ccc1)C1CCNC1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)Nc2cccc(c2)C[C@@H]([C@H]3CCNC3)C(=O)O)C[C@@H]([C@H]4CCNC4)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)Nc2cccc(c2)CC(C3CCNC3)C(=O)O)CC(C4CCNC4)C(=O)O
CACTVS 3.385OC(=O)[C@@H](Cc1cccc(NC(=O)Nc2cccc(C[C@@H]([C@H]3CCNC3)C(O)=O)c2)c1)[C@H]4CCNC4
Name:(2S,2'S)-3,3'-[carbonylbis(azanediyl-3,1-phenylene)]bis{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate};
LY3441732
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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