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BioLiP

PDB CCD ID: C24
Number of entries in BioLiP: 1
Chemical formula: C27 H29 N7 O3
InChI: InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
InChIKey: BGLLICFSSKPUMR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)CCN(c1ccccn1)C(=O)c2ccc3c(c2)nc(n3C)CNc4ccc(cc4)C(=N)N
CACTVS 3.341CCOC(=O)CCN(C(=O)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c4ccccn4
ACDLabs 10.04O=C(OCC)CCN(c1ncccc1)C(=O)c4ccc2c(nc(n2C)CNc3ccc(C(=[N@H])N)cc3)c4
Name:3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIONIC ACID ETHYL ESTER
ChEMBL: CHEMBL1231568
ZINC: ZINC000002043398
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)(download the PDF file).
  • 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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