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BioLiP

PDB CCD ID: 4M3
Number of entries in BioLiP: 0
Chemical formula: C23 H25 N5 O7
InChI: InChI=1S/C23H25N5O7/c24-20(25)14-6-8-15(9-7-14)21(32)26-11-10-17(29)27-16(12-18(30)31)22(33)28-19(23(34)35)13-4-2-1-3-5-13/h1-9,16,19H,10-12H2,(H3,24,25)(H,26,32)(H,27,29)(H,28,33)(H,30,31)(H,34,35)/t16-,19-/m0/s1
InChIKey: JHXXIGNMLNVIBL-LPHOPBHVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(ccc1C(NCCC(NC(C(NC(c2ccccc2)C(O)=O)=O)CC(O)=O)=O)=O)/C(N)=N
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCNC(=O)c2ccc(cc2)C(=N)N
OpenEye OEToolkits 1.9.2[H]/N=C(\c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](c2ccccc2)C(=O)O)/N
CACTVS 3.385NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[CH](CC(O)=O)C(=O)N[CH](C(O)=O)c2ccccc2
CACTVS 3.385NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](C(O)=O)c2ccccc2
Name:N-(4-carbamimidoylbenzoyl)-beta-alanyl-N-[(S)-carboxy(phenyl)methyl]-L-alpha-asparagine
ZINC: ZINC000263620604
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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