SEQ2FUN

BioLiP

PDB CCD ID: MRT
Number of entries in BioLiP: 1
Chemical formula: C56 H66 N6 O13
InChI: InChI=1S/C56H66N6O13/c1-33(2)27-42(57-31-46(63)50(36-21-11-6-12-22-36)62(3)56(74)75-32-41-39-25-15-13-23-37(39)38-24-14-16-26-40(38)41)51(68)58-44(30-48(66)67)53(70)61-49(35-19-9-5-10-20-35)54(71)59-43(29-47(64)65)52(69)60-45(55(72)73)28-34-17-7-4-8-18-34/h4,6-8,11-18,21-26,33,35,41-45,49-50,57H,5,9-10,19-20,27-32H2,1-3H3,(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)(H,66,67)(H,72,73)/t42-,43-,44-,45-,49-,50+/m0/s1
InChIKey: VHDDRUTXAIHKQU-NXKHAHLZSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OCC3c1ccccc1c2ccccc23)N(C)C(c4ccccc4)C(=O)CNC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc5ccccc5)CC(=O)O)C6CCCCC6)CC(=O)O)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(C1CCCCC1)C(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)NCC(=O)C(c3ccccc3)N(C)C(=O)OCC4c5ccccc5-c6c4cccc6
CACTVS 3.341CC(C)C[CH](NCC(=O)[CH](N(C)C(=O)OCC1c2ccccc2c3ccccc13)c4ccccc4)C(=O)N[CH](CC(O)=O)C(=O)N[CH](C5CCCCC5)C(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc6ccccc6)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NCC(=O)[C@@H](c3ccccc3)N(C)C(=O)OCC4c5ccccc5-c6c4cccc6
CACTVS 3.341CC(C)C[C@H](NCC(=O)[C@H](N(C)C(=O)OCC1c2ccccc2c3ccccc13)c4ccccc4)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C5CCCCC5)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc6ccccc6)C(O)=O
Name:(5R,9S,12S,15S,18S,21S)-21-benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-4-methyl-9-(2-methylpropyl)-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oic acid
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).