SEQ2FUN

BioLiP

PDB CCD ID: PP7
Number of entries in BioLiP: 1
Chemical formula: C30 H47 N4 O9 P
InChI: InChI=1S/C30H47N4O9P/c1-17(2)11-25(36)33-27(19(5)6)29(38)32-22-15-24(35)31-16-21-10-8-9-20(13-21)14-23(30(39)42-7)43-44(40,41)26(12-18(3)4)34-28(22)37/h8-10,13,17-19,22-23,26-27H,11-12,14-16H2,1-7H3,(H,31,35)(H,32,38)(H,33,36)(H,34,37)(H,40,41)/t22-,23-,26+,27-/m0/s1
InChIKey: BOYAGOIPWLIWCX-IDJLGEMNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)[CH]1Cc2cccc(CNC(=O)C[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(=O)N[CH](CC(C)C)[P](O)(=O)O1)c2
OpenEye OEToolkits 1.5.0CC(C)CC1NC(=O)C(CC(=O)NCc2cccc(c2)CC(OP1(=O)O)C(=O)OC)NC(=O)C(C(C)C)NC(=O)CC(C)C
CACTVS 3.341COC(=O)[C@@H]1Cc2cccc(CNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[P@](O)(=O)O1)c2
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)NCc2cccc(c2)C[C@H](O[P@]1(=O)O)C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C
ACDLabs 10.04O=C(NC(C(=O)NC2C(=O)NC(CC(C)C)P(=O)(O)OC(C(=O)OC)Cc1cc(ccc1)CNC(=O)C2)C(C)C)CC(C)C
Name:METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE
ChEMBL: CHEMBL541675
ZINC: ZINC000026501085
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).