SEQ2FUN

BioLiP

PDB CCD ID: 983
Number of entries in BioLiP: 3
Chemical formula: C31 H40 N3 O8 P S
InChI: InChI=1S/C31H40N3O8PS/c1-22(2)29(43(38,39)20-28(30(35)36)26-15-9-14-25(16-26)18-32)34-44(40,41)21-27(17-23-10-5-3-6-11-23)33-31(37)42-19-24-12-7-4-8-13-24/h3-16,22,27-29,34H,17-21,32H2,1-2H3,(H,33,37)(H,35,36)(H,38,39)/t27-,28-,29+/m0/s1
InChIKey: FGYZBAFIDVPVGG-YTCPBCGMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[C@H](N[S](=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3
ACDLabs 10.04O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NS(=O)(=O)CC(NC(=O)OCc2ccccc2)Cc3ccccc3)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](=O)(C[C@@H](c3cccc(c3)CN)C(=O)O)O
OpenEye OEToolkits 1.5.0CC(C)C(NS(=O)(=O)CC(Cc1ccccc1)NC(=O)OCc2ccccc2)P(=O)(CC(c3cccc(c3)CN)C(=O)O)O
CACTVS 3.341CC(C)[CH](N[S](=O)(=O)C[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(CN)c3
Name:(5S,9R,10R,12S)-12-[3-(AMINOMETHYL)PHENYL]-5-BENZYL-10-HYDROXY-9-ISOPROPYL-3-OXO-1-PHENYL-2-OXA-7-THIA-4,8-DIAZA-10-PHOSPHATRIDECAN-13-OIC ACID 7,7,10-TRIOXIDE
ZINC: ZINC000058626781
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).