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BioLiP

PDB CCD ID: 3A2
Number of entries in BioLiP: 2
Chemical formula: C29 H44 N5 O8 P
InChI: InChI=1S/C29H44N5O8P/c1-2-3-11-21(29(39)40)31-27(37)22-12-7-15-33(22)25(35)14-17-43(41,42)24(18-20-9-5-4-6-10-20)32-28(38)23-13-8-16-34(23)26(36)19-30/h4-6,9-10,21-24H,2-3,7-8,11-19,30H2,1H3,(H,31,37)(H,32,38)(H,39,40)(H,41,42)/t21-,22+,23+,24-/m1/s1
InChIKey: RGKHYNIRACSICF-NAVOZUGXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCC[CH](NC(=O)[CH]1CCCN1C(=O)CC[P](O)(=O)[CH](Cc2ccccc2)NC(=O)[CH]3CCCN3C(=O)CN)C(O)=O
OpenEye OEToolkits 1.7.0CCCCC(C(=O)O)NC(=O)C1CCCN1C(=O)CC[P@](=O)([C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)CN)O
ACDLabs 12.01O=C(NC(Cc1ccccc1)P(=O)(O)CCC(=O)N2C(C(=O)NC(C(=O)O)CCCC)CCC2)C3N(C(=O)CN)CCC3
OpenEye OEToolkits 1.7.0CCCCC(C(=O)O)NC(=O)C1CCCN1C(=O)CCP(=O)(C(Cc2ccccc2)NC(=O)C3CCCN3C(=O)CN)O
CACTVS 3.370CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CC[P](O)(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)CN)C(O)=O
Name:1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine
ZINC: ZINC000058633528
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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