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BioLiP

PDB CCD ID: IAD
Number of entries in BioLiP: 1
Chemical formula: C14 H14 N2 O5
InChI: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1
InChIKey: VAFNMNRKDDAKRM-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)C[CH](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
ACDLabs 10.04O=C(O)CC(C(=O)O)NC(=O)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(=O)NC(CC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(=O)N[C@@H](CC(=O)O)C(=O)O
CACTVS 3.341OC(=O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
Name:N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID
DrugBank: DB07951
ZINC: ZINC000000056756
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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