SEQ2FUN

BioLiP

PDB CCD ID: A1BWF
Number of entries in BioLiP: 4
Chemical formula: C47 H66 N10 O5 S
InChI: InChI=1S/C47H66N10O5S/c1-30(2)57-40(60)19-14-34-27-49-46(53-43(34)57)51-35-15-17-36(18-16-35)55-23-21-54(22-24-55)20-8-7-9-39(59)52-42(47(4,5)6)45(62)56-28-37(58)25-38(56)44(61)48-26-32-10-12-33(13-11-32)41-31(3)50-29-63-41/h10-14,19,27,29-30,35-38,42,58H,7-9,15-18,20-26,28H2,1-6H3,(H,48,61)(H,52,59)(H,49,51,53)/t35-,36-,37-,38+,42-/m1/s1
InChIKey: NLSUEDHTOMHRAG-AHPJQPEPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)N1C(=O)C=Cc2cnc(N[CH]3CC[CH](CC3)N4CCN(CCCCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)CC4)nc12
OpenEye OEToolkits 3.1.0.0Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCN4CCN(CC4)C5CCC(CC5)Nc6ncc7c(n6)N(C(=O)C=C7)C(C)C)O
OpenEye OEToolkits 3.1.0.0Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCN4CCN(CC4)C5CCC(CC5)Nc6ncc7c(n6)N(C(=O)C=C7)C(C)C)O
ACDLabs 14.52CC(C)N1c2nc(ncc2C=CC1=O)NC1CCC(CC1)N1CCN(CC1)CCCCC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(cc1)c1scnc1C)C(C)(C)C
CACTVS 3.385CC(C)N1C(=O)C=Cc2cnc(N[C@@H]3CC[C@H](CC3)N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)CC4)nc12
Name:3-methyl-N-(5-{4-[(1r,4S)-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl]piperazin-1-yl}pentanoyl)-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
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).