SEQ2FUN

BioLiP

PDB CCD ID: A1I3X
Number of entries in BioLiP: 1
Chemical formula: C40 H47 N7 O6
InChI: InChI=1S/C40H47N7O6/c1-44-17-19-46(20-18-44)30-14-12-29(13-15-30)42-39(50)34-22-27(25-45(34)2)26-8-10-28(11-9-26)41-37(48)7-5-21-53-36-24-32-31(23-35(36)52-3)40(51)47-16-4-6-33(47)38(49)43-32/h8-15,22-25,33,38,43,49H,4-7,16-21H2,1-3H3,(H,41,48)(H,42,50)/t33-,38+/m0/s1
InChIKey: FFFKAOLHZVTKGH-MLZZNZMKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2C(=O)N3CCC[CH]3[CH](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc(cc6)N7CCN(C)CC7
OpenEye OEToolkits 2.0.7Cn1cc(cc1C(=O)Nc2ccc(cc2)N3CCN(CC3)C)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7[C@H](N6)O
OpenEye OEToolkits 2.0.7Cn1cc(cc1C(=O)Nc2ccc(cc2)N3CCN(CC3)C)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCCC7C(N6)O
CACTVS 3.385COc1cc2C(=O)N3CCC[C@H]3[C@@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc(cc6)N7CCN(C)CC7
Name:4-[4-[4-[[(6R,6aS)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxamide
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).