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BioLiP

PDB CCD ID: GSJ
Number of entries in BioLiP: 1
Chemical formula: C23 H31 Cl N4 O6 S2
InChI: InChI=1S/C23H31ClN4O6S2/c1-15(2)27(12-10-25-35(4,31)32)22(29)16(3)28-11-9-21(23(28)30)26-36(33,34)20-8-6-17-13-19(24)7-5-18(17)14-20/h5-8,13-16,21,25-26H,9-12H2,1-4H3/t16-,21-/m0/s1
InChIKey: MTIPCPPIOZUMIV-KKSFZXQISA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(NCCN(C(=O)C(N3C(=O)C(NS(=O)(=O)c2cc1ccc(Cl)cc1cc2)CC3)C)C(C)C)C
CACTVS 3.341CC(C)N(CCN[S](C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
OpenEye OEToolkits 1.5.0CC(C)N(CCNS(=O)(=O)C)C(=O)[C@H](C)N1CC[C@@H](C1=O)NS(=O)(=O)c2ccc3cc(ccc3c2)Cl
OpenEye OEToolkits 1.5.0CC(C)N(CCNS(=O)(=O)C)C(=O)C(C)N1CCC(C1=O)NS(=O)(=O)c2ccc3cc(ccc3c2)Cl
CACTVS 3.341CC(C)N(CCN[S](C)(=O)=O)C(=O)[CH](C)N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
Name:1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(METHYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)-
ChEMBL: CHEMBL373451
ZINC: ZINC000014950028
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)(download the PDF file).
  • 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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