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BioLiP

PDB CCD ID: OSC
Number of entries in BioLiP: 2
Chemical formula: C34 H44 N6 O5
InChI: InChI=1S/C34H44N6O5/c35-34(36)39-16-14-24(21-39)13-15-37-31(43)29-19-25-11-12-26(41)20-28(25)40(29)33(45)27(17-22-7-3-1-4-8-22)38-32(44)30(42)18-23-9-5-2-6-10-23/h1-10,14,25-30,41-42H,11-13,15-21H2,(H3,35,36)(H,37,43)(H,38,44)/t25-,26+,27+,28-,29-,30+/m0/s1
InChIKey: YNAKQOCSOOKXJP-VCNFNBSBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)N1CC=C(CCNC(=O)[CH]2C[CH]3CC[CH](O)C[CH]3N2C(=O)[CH](Cc4ccccc4)NC(=O)[CH](O)Cc5ccccc5)C1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)N2C3CC(CCC3CC2C(=O)NCCC4=CCN(C4)C(=N)N)O)NC(=O)C(Cc5ccccc5)O
ACDLabs 10.04O=C(NC(C(=O)N1C3CC(O)CCC3CC1C(=O)NCCC2=CCN(C(=[N@H])N)C2)Cc4ccccc4)C(O)Cc5ccccc5
CACTVS 3.341NC(=N)N1CC=C(CCNC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](O)Cc5ccccc5)C1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](C(=O)N2[C@H]3C[C@@H](CC[C@H]3C[C@H]2C(=O)NCCC4=CCN(C4)C(=N)N)O)NC(=O)[C@@H](Cc5ccccc5)O
Name:(2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDRO-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY-3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CARBOXAMIDE;
OSCILLARIN;
(2R,3AS,6R,7AS)-6-HYDROXY-1-{(2R)-2-[(2R)-2-HYDROXY-3-PHENYL-PROPIONYLAMINO]-3-PHENYL-PROPIONYL}-OCTAHYDORO-INDOLE-2-CARBOXYLIC ACID [2-(1-CARBAMIMIDOYL-2,5-DIHYDRO-1H-PYRROL-3-YL)-ETHYL]-AMIDE
ChEMBL: CHEMBL541173
ZINC: ZINC000003952509
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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