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BioLiP

PDB CCD ID: SIR
Number of entries in BioLiP: 5
Chemical formula: C42 H44 Co N4 O16
InChI: InChI=1S/C42H44N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,24,32H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;+6/b25-13-,27-14-,30-16-,31-15-;/t24-,32+,41+,42+;/m1./s1
InChIKey: CSFBERUGHBPUDZ-RQIVIIFKSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)CC5(C(=C3C=C1C(=C(c8n1[Co+2]47n2c(c(c(c2cc6n7C(=CC5N34)C(CCC(=O)O)C6(CC(=O)O)C)CC(=O)O)CCC(=O)O)c8)CCC(=O)O)CC(=O)O)CCC(=O)O)C
OpenEye OEToolkits 1.6.1CC1(C2C=C3C(C(C4=Cc5c(c(c6n5[Co+2]7(N43)N2C(=C1CCC(=O)O)C=C8N7C(=C6)C(=C8CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O
CACTVS 3.352C[C]1(CC(O)=O)[CH]2C=C3[CH](CCC(O)=O)[C](C)(CC(O)=O)C4=Cc5n6c(C=C7[N]8C(=CC(=C1CCC(O)=O)[N]2[Co++]68[N]34)C(=C7CCC(O)=O)CC(O)=O)c(CCC(O)=O)c5CC(O)=O
CACTVS 3.352C[C@@]1(CC(O)=O)[C@@H]2C=C3[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)C4=Cc5n6c(C=C7[N@]8C(=CC(=C1CCC(O)=O)[N@@]2[Co@++]68[N@]34)C(=C7CCC(O)=O)CC(O)=O)c(CCC(O)=O)c5CC(O)=O
OpenEye OEToolkits 1.6.1C[C@]1(C2C=C3[C@H]([C@](C4=Cc5c(c(c6n5[Co+2]7(N43)N2C(=C1CCC(=O)O)C=C8N7C(=C6)C(=C8CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O
Name:COBALT SIROHYDROCHLORIN
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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