SEQ2FUN

BioLiP

PDB CCD ID: A1CN1
Number of entries in BioLiP: 2
Chemical formula: C40 H54 Br N7 O4
InChI: InChI=1S/C40H54BrN7O4/c1-28-24-30(41)15-18-33(28)38(39(42)51)47-22-23-48-32(25-44-35(48)27-47)26-45-36(49)12-10-8-6-4-2-3-5-7-9-11-21-43-31-16-13-29(14-17-31)34-19-20-37(50)46-40(34)52/h13-18,24-25,34,38,43H,2-12,19-23,26-27H2,1H3,(H2,42,51)(H,45,49)(H,46,50,52)/t34-,38+/m1/s1
InChIKey: YNCAMPIZKSNQNP-BYYXFNHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(ccc1C(C(=O)N)N2CCn3c(cnc3C2)CNC(=O)CCCCCCCCCCCCNc4ccc(cc4)C5CCC(=O)NC5=O)Br
OpenEye OEToolkits 3.1.0.0Cc1cc(ccc1[C@@H](C(=O)N)N2CCn3c(cnc3C2)CNC(=O)CCCCCCCCCCCCNc4ccc(cc4)[C@H]5CCC(=O)NC5=O)Br
CACTVS 3.385Cc1cc(Br)ccc1[CH](N2CCn3c(CNC(=O)CCCCCCCCCCCCNc4ccc(cc4)[CH]5CCC(=O)NC5=O)cnc3C2)C(N)=O
CACTVS 3.385Cc1cc(Br)ccc1[C@H](N2CCn3c(CNC(=O)CCCCCCCCCCCCNc4ccc(cc4)[C@H]5CCC(=O)NC5=O)cnc3C2)C(N)=O
ACDLabs 14.52O=C1NC(=O)CCC1c1ccc(cc1)NCCCCCCCCCCCCC(=O)NCc1cnc2CN(CCn12)C(c1ccc(Br)cc1C)C(N)=O
Name:N-({(4R)-7-[(1S)-2-amino-1-(4-bromo-2-methylphenyl)-2-oxoethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl}methyl)-13-{4-[(3R)-2,6-dioxopiperidin-3-yl]anilino}tridecanamide
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).