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BioLiP

PDB CCD ID: BCR
Number of entries in BioLiP: 19
Chemical formula: C40 H56
InChI: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04C(/C1=C(CCCC1(C)C)C)=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C2=C(C)CCCC2(C)C)C)C)C)C
OpenEye OEToolkits 1.5.0CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
OpenEye OEToolkits 1.5.0CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(CCCC2(C)C)C)\C)\C
CACTVS 3.341CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)C(C)(C)CCC1
CACTVS 3.341CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1
Name:BETA-CAROTENE
ChEMBL: CHEMBL1293
DrugBank: DB06755
ZINC: ZINC000006845076
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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