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BioLiP

PDB CCD ID: A1LY0
Number of entries in BioLiP: 4
Chemical formula: C53 H67 N9 O6 S2
InChI: InChI=1S/C53H67N9O6S2/c1-31-33(3)70-52-45(31)46-36-21-23-39(24-22-36)68-26-14-10-12-16-43(64)58-48(53(5,6)7)51(67)61-29-38(63)27-42(61)50(66)57-40(35-17-19-37(20-18-35)47-32(2)55-30-69-47)15-11-8-9-13-25-54-44(65)28-41(56-46)49-60-59-34(4)62(49)52/h17-24,30,38,40-42,48,63H,8-16,25-29H2,1-7H3,(H,54,65)(H,57,66)(H,58,64)/t38-,40+,41+,42+,48-/m1/s1
InChIKey: YABHYBSKVQYRGI-SVRJHHFNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C3=NC(CC(=O)NCCCCCCC(NC(=O)C4CC(CN4C(=O)C(NC(=O)CCCCCOc5ccc3cc5)C(C)(C)C)O)c6ccc(cc6)c7c(ncs7)C)c8n2c(nn8)C)C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C3=N[C@@H](CC(=O)NCCCCCC[C@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC(=O)CCCCCOc5ccc3cc5)C(C)(C)C)O)c6ccc(cc6)c7c(ncs7)C)c8n2c(nn8)C)C
CACTVS 3.385Cc1sc2n3c(C)nnc3[CH]4CC(=O)NCCCCCC[CH](NC(=O)[CH]5C[CH](O)CN5C(=O)[CH](NC(=O)CCCCCOc6ccc(cc6)C(=N4)c2c1C)C(C)(C)C)c7ccc(cc7)c8scnc8C
CACTVS 3.385Cc1sc2n3c(C)nnc3[C@@H]4CC(=O)NCCCCCC[C@H](NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC(=O)CCCCCOc6ccc(cc6)C(=N4)c2c1C)C(C)(C)C)c7ccc(cc7)c8scnc8C
Name:SHD931
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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