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BioLiP

PDB CCD ID: 4D9
Number of entries in BioLiP: 1
Chemical formula: C19 H15 N3 O3 S
InChI: InChI=1S/C19H15N3O3S/c23-18(16-9-11-5-1-4-8-15(11)26-16)22-14(19(24)25)10-17-20-12-6-2-3-7-13(12)21-17/h1-9,14H,10H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1
InChIKey: OEMQUBXYMQNIGH-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(s2)C(=O)NC(Cc3[nH]c4ccccc4n3)C(=O)O
CACTVS 3.352OC(=O)[C@@H](Cc1[nH]c2ccccc2n1)NC(=O)c3sc4ccccc4c3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(s2)C(=O)N[C@H](Cc3[nH]c4ccccc4n3)C(=O)O
CACTVS 3.352OC(=O)[CH](Cc1[nH]c2ccccc2n1)NC(=O)c3sc4ccccc4c3
ACDLabs 11.02O=C(O)C(NC(=O)c2sc1ccccc1c2)Cc4nc3ccccc3n4
Name:3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine;
(R)-2-[(Benzo[b]thiophene-2-carbonyl)-amino]-3-(1H-benzoimidazol-2-yl)-propionic acid
ChEMBL: CHEMBL609887
ZINC: ZINC000044460290
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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