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BioLiP

PDB CCD ID: 343
Number of entries in BioLiP: 3
Chemical formula: C30 H36 N5 O9 P
InChI: InChI=1S/C30H36N5O9P/c1-18(2)27(45(41,42)44-25(28(38)39)21-9-6-10-22(16-21)33-29(31)32)35-26(37)24(15-19-11-13-23(36)14-12-19)34-30(40)43-17-20-7-4-3-5-8-20/h3-14,16,18,24-25,27,36H,15,17H2,1-2H3,(H,34,40)(H,35,37)(H,38,39)(H,41,42)(H4,31,32,33)/t24-,25-,27+/m0/s1
InChIKey: YRZNVYCMTZKRPJ-OHSXHVKISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)[P](O)(=O)O[CH](C(O)=O)c3cccc(NC(N)=N)c3
ACDLabs 10.04O=P(O)(OC(c1cccc(NC(=[N@H])N)c1)C(=O)O)C(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccc(O)cc3)C(C)C
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)OCc3ccccc3)O
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(C(C)C)NC(=O)C(Cc2ccc(cc2)O)NC(=O)OCc3ccccc3)O
CACTVS 3.341CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)O[C@H](C(O)=O)c3cccc(NC(N)=N)c3
Name:(2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-[(1R)-1-({N-[(BENZYLOXY)CARBONYL]-L-TYROSYL}AMINO)-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]OXY}ACETIC ACID
ZINC: ZINC000024876719
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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