SEQ2FUN

BioLiP

PDB CCD ID: A1IJ7
Number of entries in BioLiP: 1
Chemical formula: C33 H44 N10 O4 S
InChI: InChI=1S/C33H44N10O4S/c1-19(22-7-6-13-42(22)3)46-25-15-24(43-14-9-20(17-43)36-31(44)40-33(11-12-33)18-45-4)37-28(38-25)29-39-30(47-41-29)32(2)10-5-8-23-26(32)21(16-34)27(35)48-23/h15,19-20,22H,5-14,17-18,35H2,1-4H3,(H2,36,40,44)/t19-,20-,22-,32-/m0/s1
InChIKey: CVHDURWUDYTXDR-ZRXVAINVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H]1CCCN1C)Oc2cc(nc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)N6CC[C@@H](C6)NC(=O)NC7(CC7)COC
OpenEye OEToolkits 2.0.7CC(C1CCCN1C)Oc2cc(nc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C)N6CCC(C6)NC(=O)NC7(CC7)COC
CACTVS 3.385COCC1(CC1)NC(=O)N[C@H]2CCN(C2)c3cc(O[C@@H](C)[C@@H]4CCCN4C)nc(n3)c5noc(n5)[C@@]6(C)CCCc7sc(N)c(C#N)c67
CACTVS 3.385COCC1(CC1)NC(=O)N[CH]2CCN(C2)c3cc(O[CH](C)[CH]4CCCN4C)nc(n3)c5noc(n5)[C]6(C)CCCc7sc(N)c(C#N)c67
Name:1-[(3S)-1-[2-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea
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).