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BioLiP

PDB CCD ID: 0IV
Number of entries in BioLiP: 2
Chemical formula: C23 H34 N6 O5 S
InChI: InChI=1S/C23H34N6O5S/c24-23(25)29-11-4-8-18(13-29)12-19(15-30)26-21(31)14-28-10-5-9-20(22(28)32)27-35(33,34)16-17-6-2-1-3-7-17/h1-3,6-7,15,18-20,27H,4-5,8-14,16H2,(H3,24,25)(H,26,31)/t18-,19+,20+/m1/s1
InChIKey: DATYERRDSFNBDN-AABGKKOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=N)N1CCC[C@H](C[C@H](NC(=O)CN2CCC[C@H](N[S](=O)(=O)Cc3ccccc3)C2=O)C=O)C1
ACDLabs 12.01O=C(NC(C=O)CC1CCCN(C(=[N@H])N)C1)CN3C(=O)C(NS(=O)(=O)Cc2ccccc2)CCC3
OpenEye OEToolkits 1.7.0c1ccc(cc1)CS(=O)(=O)NC2CCCN(C2=O)CC(=O)NC(CC3CCCN(C3)C(=N)N)C=O
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/N1CCC[C@@H](C1)C[C@@H](C=O)NC(=O)CN2CCC[C@@H](C2=O)NS(=O)(=O)Cc3ccccc3
CACTVS 3.370NC(=N)N1CCC[CH](C[CH](NC(=O)CN2CCC[CH](N[S](=O)(=O)Cc3ccccc3)C2=O)C=O)C1
Name:2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide;
CVS1694
ChEMBL: CHEMBL342604
ZINC: ZINC000013760081
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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