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BioLiP

PDB CCD ID: 4D7
Number of entries in BioLiP: 1
Chemical formula: C16 H15 N3 O4
InChI: InChI=1S/C16H15N3O4/c1-9-10(6-7-23-9)15(20)19-13(16(21)22)8-14-17-11-4-2-3-5-12(11)18-14/h2-7,13H,8H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t13-/m1/s1
InChIKey: IBXZTXVMQARJHH-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02O=C(NC(C(=O)O)Cc2nc1ccccc1n2)c3c(occ3)C
OpenEye OEToolkits 1.7.0Cc1c(cco1)C(=O)NC(Cc2[nH]c3ccccc3n2)C(=O)O
OpenEye OEToolkits 1.7.0Cc1c(cco1)C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(=O)O
CACTVS 3.352Cc1occc1C(=O)N[CH](Cc2[nH]c3ccccc3n2)C(O)=O
CACTVS 3.352Cc1occc1C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(O)=O
Name:3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine;
(R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-furan-3-carbonyl)-amino]-propionic acid
ChEMBL: CHEMBL595028
ZINC: ZINC000045349047
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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