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BioLiP

PDB CCD ID: 4AI
Number of entries in BioLiP: 1
Chemical formula: C33 H44 N6 O4
InChI: InChI=1S/C33H44N6O4/c34-33(35)36-19-9-16-27(31(42)37-21-23-10-3-1-4-11-23)38-32(43)28-20-25-14-7-8-15-26(25)22-39(28)30(41)18-17-29(40)24-12-5-2-6-13-24/h2,5-8,12-15,23,27-28H,1,3-4,9-11,16-22H2,(H,37,42)(H,38,43)(H4,34,35,36)/t27-,28-/m0/s1
InChIKey: KEDBAZLDJVHMAV-NSOVKSMOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCC[C@@H](C(=O)NCC1CCCCC1)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c4ccccc4
CACTVS 3.385NC(=N)NCCC[CH](NC(=O)[CH]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4
CACTVS 3.385NC(=N)NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)CCC(=O)N2Cc3ccccc3CC2C(=O)NC(CCCNC(=N)N)C(=O)NCC4CCCCC4
Name:(3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;
PS372424
ZINC: ZINC000103629296
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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