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Summary Geometry Related PDB entries

P0T

Summary

Name:	cannabidiol
Synonyms:	(1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol
Formula:	C21 H30 O2
Formal charge:	0
Formula weight:	314.462 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol
OpenEye OEToolkits	2.0.6	2-[(1~{R},6~{R})-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-yl]-5-pentyl-benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=C)(\C)C1C(C=C(C)CC1)c2c(cc(cc2O)CCCCC)O
InChI	InChI	1.03	InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
InChIKey	InChI	1.03	QHMBSVQNZZTUGM-ZWKOTPCHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1
SMILES	CACTVS	3.385	CCCCCc1cc(O)c([CH]2C=C(C)CC[CH]2C(C)=C)c(O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCCCc1cc(c(c(c1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
SMILES	OpenEye OEToolkits	2.0.6	CCCCCc1cc(c(c(c1)O)C2C=C(CCC2C(=C)C)C)O

218500

數據於2024-04-17公開中

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