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BioLiP

PDB CCD ID: 3NS
Number of entries in BioLiP: 2
Chemical formula: C21 H30 N4 O5
InChI: InChI=1S/C21H30N4O5/c1-13(2)16(21(30)24-15(12-26)10-20(28)29)11-19(27)22-8-9-25-14(3)23-17-6-4-5-7-18(17)25/h4-7,13,15-16,26H,8-12H2,1-3H3,(H,22,27)(H,24,30)(H,28,29)/t15-,16-/m0/s1
InChIKey: LAXUUUDZAVTGRW-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1nc2ccccc2n1CCNC(=O)CC(C(C)C)C(=O)NC(CC(=O)O)CO
ACDLabs 12.01O=C(O)CC(NC(=O)C(C(C)C)CC(=O)NCCn1c2ccccc2nc1C)CO
OpenEye OEToolkits 1.7.0Cc1nc2ccccc2n1CCNC(=O)C[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)CO
CACTVS 3.370CC(C)[CH](CC(=O)NCCn1c(C)nc2ccccc12)C(=O)N[CH](CO)CC(O)=O
CACTVS 3.370CC(C)[C@H](CC(=O)NCCn1c(C)nc2ccccc12)C(=O)N[C@H](CO)CC(O)=O
Name:(3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amino}butanoic acid
ZINC: ZINC000095921169
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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