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BioLiP Library

PDB CCD ID: 578
Number of entries in BioLiP: 3
Chemical formula: C21 H27 N2 O7 P
InChI: InChI=1S/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t18-,19+/m0/s1
InChIKey: RTFGEFWZCFCODU-RBUKOAKNSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(OC(c1cccc(c1)CN)C(=O)O)C(NC(=O)OCc2ccccc2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(NC(=O)OCc1ccccc1)P(=O)(O)OC(c2cccc(c2)CN)C(=O)O
CACTVS 3.341CC(C)[CH](NC(=O)OCc1ccccc1)[P](O)(=O)O[CH](C(O)=O)c2cccc(CN)c2
CACTVS 3.341CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(CN)c2
OpenEye OEToolkits 1.5.0CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)O[C@@H](c2cccc(c2)CN)C(=O)O
Name:(5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
DrugBank: DB07157
ZINC: ZINC000016052375
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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