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BioLiP

PDB CCD ID: PS4
Number of entries in BioLiP: 2
Chemical formula: C23 H28 Cl N3 O4 S
InChI: InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1
InChIKey: QRGBOABBMKYMLG-UXHICEINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H](Cc3cccc(c3)Cl)N
CACTVS 3.341C[S](=O)(=O)c1cccc(c1)C(=O)NC[CH]2CCCN2C(=O)C[CH](N)Cc3cccc(Cl)c3
CACTVS 3.341C[S](=O)(=O)c1cccc(c1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc3cccc(Cl)c3
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1cccc(c1)C(=O)NCC2CCCN2C(=O)CC(Cc3cccc(c3)Cl)N
ACDLabs 10.04O=C(N1CCCC1CNC(=O)c2cccc(c2)S(=O)(=O)C)CC(N)Cc3cccc(Cl)c3
Name:N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide
ChEMBL: CHEMBL564249
DrugBank: DB08429
ZINC: ZINC000039279922
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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