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BioLiP

PDB CCD ID: 4DH
Number of entries in BioLiP: 1
Chemical formula: C21 H19 N5 O3
InChI: InChI=1S/C21H19N5O3/c1-26-18(11-16(25-26)13-7-3-2-4-8-13)20(27)24-17(21(28)29)12-19-22-14-9-5-6-10-15(14)23-19/h2-11,17H,12H2,1H3,(H,22,23)(H,24,27)(H,28,29)/t17-/m1/s1
InChIKey: ZNVHZOFBOKBNIL-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)c2ccccc2)C(=O)N[C@H](Cc3[nH]c4ccccc4n3)C(=O)O
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)c2ccccc2)C(=O)NC(Cc3[nH]c4ccccc4n3)C(=O)O
ACDLabs 11.02O=C(O)C(NC(=O)c1cc(nn1C)c2ccccc2)Cc4nc3ccccc3n4
CACTVS 3.352Cn1nc(cc1C(=O)N[CH](Cc2[nH]c3ccccc3n2)C(O)=O)c4ccccc4
CACTVS 3.352Cn1nc(cc1C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(O)=O)c4ccccc4
Name:3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine;
(R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-5-phenyl-2H-pyrazole-3-carbonyl)-amino]-propionic acid
ZINC: ZINC000058638559
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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