SEQ2FUN

BioLiP

PDB CCD ID: 4C0
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N3 O3
InChI: InChI=1S/C19H19N3O3/c23-18(11-10-13-6-2-1-3-7-13)22-16(19(24)25)12-17-20-14-8-4-5-9-15(14)21-17/h1-9,16H,10-12H2,(H,20,21)(H,22,23)(H,24,25)/t16-/m1/s1
InChIKey: AZXJPZVGZBWZMA-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCC(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(=O)O
CACTVS 3.352OC(=O)[CH](Cc1[nH]c2ccccc2n1)NC(=O)CCc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCC(=O)NC(Cc2[nH]c3ccccc3n2)C(=O)O
CACTVS 3.352OC(=O)[C@@H](Cc1[nH]c2ccccc2n1)NC(=O)CCc3ccccc3
ACDLabs 11.02O=C(O)C(NC(=O)CCc1ccccc1)Cc3nc2ccccc2n3
Name:3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine;
(R)-3-(1H-Benzoimidazol-2-yl)-2-(3-phenyl-propionylamino)-propionic acid
ChEMBL: CHEMBL595949
ZINC: ZINC000045350154
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).