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BioLiP

PDB CCD ID: I1F
Number of entries in BioLiP: 8
Chemical formula: C25 H25 N7 O6
InChI: InChI=1S/C25H25N7O6/c26-23(27)16-3-5-17(6-4-16)24(35)28-21(11-15-1-7-19(8-2-15)32(37)38)25(36)30-10-9-20-18(12-30)13-31(29-20)14-22(33)34/h1-8,13,21H,9-12,14H2,(H3,26,27)(H,28,35)(H,33,34)/t21-/m0/s1
InChIKey: ZQZLGBZLYCAJEL-NRFANRHFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N=C(N)c1ccc(cc1)C(=O)NC(Cc1ccc(cc1)[N+]([O-])=O)C(=O)N1Cc2cn(nc2CC1)CC(=O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(C(=O)N2CCc3c(cn(n3)CC(=O)O)C2)NC(=O)c4ccc(cc4)C(=N)N)[N+](=O)[O-]
OpenEye OEToolkits 2.0.7[H]/N=C(/c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)[N+](=O)[O-])C(=O)N3CCc4c(cn(n4)CC(=O)O)C3)\N
CACTVS 3.385NC(=N)c1ccc(cc1)C(=O)N[CH](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O)cc4C3
CACTVS 3.385NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O)cc4C3
Name:{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid
ChEMBL: CHEMBL4078717
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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