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BioLiP

PDB CCD ID: 099
Number of entries in BioLiP: 2
Chemical formula: C20 H22 N2 O5
InChI: InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1
InChIKey: VXDKQRWTOJFQKH-BJZITVGISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3cccc(c3)O)CC(=O)NO)O
CACTVS 3.341ONC(=O)C[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23
CACTVS 3.341ONC(=O)C[CH](Cc1cccc(O)c1)C(=O)N[CH]2[CH](O)Cc3ccccc23
ACDLabs 10.04O=C(NO)CC(C(=O)NC2c1ccccc1CC2O)Cc3cccc(O)c3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC(C2NC(=O)C(Cc3cccc(c3)O)CC(=O)NO)O
Name:(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
ChEMBL: CHEMBL8943
DrugBank: DB06837
ZINC: ZINC000013436282
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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