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BioLiP

PDB CCD ID: A1L
Number of entries in BioLiP: 3
Chemical formula: C24 H31 N9 O3
InChI: InChI=1S/C24H31N9O3/c1-27-24(36)31-23(25)28-14-8-13-20(30-21(34)15-29-32-26)22(35)33(16-18-9-4-2-5-10-18)17-19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-17H2,1H3,(H,30,34)(H4,25,27,28,31,36)/t20-/m0/s1
InChIKey: WCLXSHAWFUUDKF-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNC(=O)NC(=N)NCCCC(C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)C[N-][N+]#N
OpenEye OEToolkits 1.7.6[H]/N=C(\NCCC[C@@H](C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)C[N-][N+]#N)/NC(=O)NC
CACTVS 3.385CNC(=O)NC(=N)NCCC[C@H](NC(=O)C[N-][N+]#N)C(=O)N(Cc1ccccc1)Cc2ccccc2
CACTVS 3.385CNC(=O)NC(=N)NCCC[CH](NC(=O)C[N-][N+]#N)C(=O)N(Cc1ccccc1)Cc2ccccc2
ACDLabs 12.01N#[N+][N-]CC(=O)NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC
Name:[2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-diazonio-azanide
ChEMBL: CHEMBL4754642
ZINC: ZINC000140068785
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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