SEQ2FUN

BioLiP

PDB CCD ID: A1B7G
Number of entries in BioLiP: 2
Chemical formula: C40 H48 Cl F3 N8 O5 S
InChI: InChI=1S/C40H48ClF3N8O5S/c1-25-20-29(9-12-34(25)46-38-45-22-32(40(42,43)44)36(48-38)52-15-3-14-39(2,55)24-52)58(56,57)49-27-6-4-26(5-7-27)23-50-16-18-51(19-17-50)28-8-10-30(33(41)21-28)31-11-13-35(53)47-37(31)54/h8-13,20-22,26-27,31,49,55H,3-7,14-19,23-24H2,1-2H3,(H,45,46,48)(H,47,53,54)/t26-,27-,31-,39+/m1/s1
InChIKey: COXCHQJQMCSTQO-DSOOJMGASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(ccc1Nc2ncc(c(n2)N3CCC[C](C)(O)C3)C(F)(F)F)[S](=O)(=O)N[CH]4CC[CH](CC4)CN5CCN(CC5)c6ccc([CH]7C=CC(=O)NC7=O)c(Cl)c6
CACTVS 3.385Cc1cc(ccc1Nc2ncc(c(n2)N3CCC[C@](C)(O)C3)C(F)(F)F)[S](=O)(=O)N[C@H]4CC[C@@H](CC4)CN5CCN(CC5)c6ccc([C@H]7C=CC(=O)NC7=O)c(Cl)c6
ACDLabs 14.52CC1(O)CCCN(C1)c1nc(ncc1C(F)(F)F)Nc1ccc(cc1C)S(=O)(=O)NC1CCC(CC1)CN1CCN(CC1)c1ccc(C2C=CC(=O)NC2=O)c(Cl)c1
OpenEye OEToolkits 3.1.0.0Cc1cc(ccc1Nc2ncc(c(n2)N3CCCC(C3)(C)O)C(F)(F)F)S(=O)(=O)NC4CCC(CC4)CN5CCN(CC5)c6ccc(c(c6)Cl)C7C=CC(=O)NC7=O
OpenEye OEToolkits 3.1.0.0Cc1cc(ccc1Nc2ncc(c(n2)N3CCC[C@](C3)(C)O)C(F)(F)F)S(=O)(=O)NC4CCC(CC4)CN5CCN(CC5)c6ccc(c(c6)Cl)[C@H]7C=CC(=O)NC7=O
Name:N-{(1R,4S)-4-[(4-{3-chloro-4-[(3R)-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-yl]phenyl}piperazin-1-yl)methyl]cyclohexyl}-4-({4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl}amino)-3-methylbenzene-1-sulfonamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).