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Summary Geometry Related PDB entries

BPJ

Summary

Name:	(1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL
Synonyms:	1R-TRANS-ANTI-BENZO[C]PHENANTHRENE
Formula:	C18 H16 O3
Formal charge:	0
Formula weight:	280.318 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S,3S,4S)-1,2,3,4-tetrahydrobenzo[c]phenanthrene-2,3,4-triol
OpenEye OEToolkits	1.5.0	(9S,10S,11S)-9,10,11,12-tetrahydrobenzo[c]phenanthrene-9,10,11-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC4c3c(c1c(ccc2c1cccc2)cc3)CC(O)C4O
SMILES_CANONICAL	CACTVS	3.341	O[C@H]1Cc2c(ccc3ccc4ccccc4c23)[C@H](O)[C@H]1O
SMILES	CACTVS	3.341	O[CH]1Cc2c(ccc3ccc4ccccc4c23)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)ccc3c2c4c(cc3)[C@@H]([C@H]([C@H](C4)O)O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)ccc3c2c4c(cc3)C(C(C(C4)O)O)O
InChI	InChI	1.03	InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m0/s1
InChIKey	InChI	1.03	WCUHTHVUZQCBTI-SZMVWBNQSA-N

222415

PDB entries from 2024-07-10

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